3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C16H19N9 — CID 58976203

IUPAC3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)nn1-c1ccncn1
InChIInChI=1S/C16H19N9/c17-15-22-16(23-25(15)14-5-6-19-11-20-14)21-12-1-3-13(4-2-12)24-9-7-18-8-10-24/h1-6,11,18H,7-10H2,(H3,17,21,22,23)
InChIKeyPNHODHDUIUTKNH-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.79
Rot. Bonds4

About 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 58976203) has the molecular formula C16H19N9 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID58976203
Molecular FormulaC16H19N9
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)nn1-c1ccncn1
InChIInChI=1S/C16H19N9/c17-15-22-16(23-25(15)14-5-6-19-11-20-14)21-12-1-3-13(4-2-12)24-9-7-18-8-10-24/h1-6,11,18H,7-10H2,(H3,17,21,22,23)
InChIKeyPNHODHDUIUTKNH-UHFFFAOYSA-N
XLogP0.79
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 175831639
3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 58613341
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976675
1-(2-amino-4-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 71036344
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976897
1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976097
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525
4-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-1H-pyridin-2-one
CID 58976962

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 58976203) is 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCNCC3)cc2)nn1-c1ccncn1.
What is the InChIKey of 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is PNHODHDUIUTKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9/c17-15-22-16(23-25(15)14-5-6-19-11-20-14)21-12-1-3-13(4-2-12)24-9-7-18-8-10-24/h1-6,11,18H,7-10H2,(H3,17,21,22,23).
What are the key properties of 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 337.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).