4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine

C91H79FN42O6 — CID 159573452

IUPAC4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.Nc1nc(Nc2ccc(F)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc(O)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccccc2[N+](=O)[O-])nn1-c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C19H18N8O.C18H15FN8.2C18H15N9O2.C18H16N8O/c1-28-15-9-7-14(8-10-15)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-13-5-3-2-4-6-13;19-12-6-8-14(9-7-12)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-13-4-2-1-3-5-13;19-17-24-18(23-13-8-4-5-9-14(13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-6-2-1-3-7-12;19-17-24-18(23-13-6-8-14(9-7-13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12;19-17-24-18(23-13-6-8-14(27)9-7-13)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12/h2-12H,1H3,(H,21,22,23)(H3,20,24,25,26);1-11H,(H,21,22,23)(H3,20,24,25,26);2*1-11H,(H,20,21,22)(H3,19,23,24,25);1-11,27H,(H,20,21,22)(H3,19,23,24,25)
InChIKeyMICKQAKKBRRMNR-UHFFFAOYSA-N
MW1875.92 g/mol
LogP15.30
Rot. Bonds28

About 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine

4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159573452) has the molecular formula C91H79FN42O6 and a molecular weight of 1875.92 g/mol. Its IUPAC name is 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID159573452
Molecular FormulaC91H79FN42O6
Molecular Weight1875.92 g/mol
Exact Mass1874.72
IUPAC Name4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.Nc1nc(Nc2ccc(F)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc(O)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccccc2[N+](=O)[O-])nn1-c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C19H18N8O.C18H15FN8.2C18H15N9O2.C18H16N8O/c1-28-15-9-7-14(8-10-15)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-13-5-3-2-4-6-13;19-12-6-8-14(9-7-12)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-13-4-2-1-3-5-13;19-17-24-18(23-13-8-4-5-9-14(13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-6-2-1-3-7-12;19-17-24-18(23-13-6-8-14(9-7-13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12;19-17-24-18(23-13-6-8-14(27)9-7-13)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12/h2-12H,1H3,(H,21,22,23)(H3,20,24,25,26);1-11H,(H,21,22,23)(H3,20,24,25,26);2*1-11H,(H,20,21,22)(H3,19,23,24,25);1-11,27H,(H,20,21,22)(H3,19,23,24,25)
InChIKeyMICKQAKKBRRMNR-UHFFFAOYSA-N
XLogP15.30
TPSA648.59 Ų
H-Bond Donors16
H-Bond Acceptors46
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.92
LogP ≤ 515.30
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine (CID 159573452) is 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.Nc1nc(Nc2ccc(F)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc(O)cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccccc2[N+](=O)[O-])nn1-c1cc(Nc2ccccc2)ncn1.
What is the InChIKey of 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is MICKQAKKBRRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O.C18H15FN8.2C18H15N9O2.C18H16N8O/c1-28-15-9-7-14(8-10-15)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-13-5-3-2-4-6-13;19-12-6-8-14(9-7-12)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-13-4-2-1-3-5-13;19-17-24-18(23-13-8-4-5-9-14(13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-6-2-1-3-7-12;19-17-24-18(23-13-6-8-14(9-7-13)27(28)29)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12;19-17-24-18(23-13-6-8-14(27)9-7-13)25-26(17)16-10-15(20-11-21-16)22-12-4-2-1-3-5-12/h2-12H,1H3,(H,21,22,23)(H3,20,24,25,26);1-11H,(H,21,22,23)(H3,20,24,25,26);2*1-11H,(H,20,21,22)(H3,19,23,24,25);1-11,27H,(H,20,21,22)(H3,19,23,24,25).
What are the key properties of 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine?
4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1875.92 g/mol, XLogP of 15.30, 28 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;1-(6-anilinopyrimidin-4-yl)-3-N-(4-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-nitrophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-nitrophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159573452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).