1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine

C19H16Cl2N8 — CID 58976520

IUPAC1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1cc(NCc2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C19H16Cl2N8/c20-14-7-6-12(8-15(14)21)10-23-16-9-17(25-11-24-16)29-18(22)27-19(28-29)26-13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,24,25)(H3,22,26,27,28)
InChIKeyPKEFZVZBGCVVIP-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.30
Rot. Bonds6

About 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine

1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 58976520) has the molecular formula C19H16Cl2N8 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID58976520
Molecular FormulaC19H16Cl2N8
Molecular Weight427.30 g/mol
Exact Mass426.09
IUPAC Name1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1cc(NCc2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C19H16Cl2N8/c20-14-7-6-12(8-15(14)21)10-23-16-9-17(25-11-24-16)29-18(22)27-19(28-29)26-13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,24,25)(H3,22,26,27,28)
InChIKeyPKEFZVZBGCVVIP-UHFFFAOYSA-N
XLogP4.30
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine (CID 58976520) is 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccccc2)nn1-c1cc(NCc2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is PKEFZVZBGCVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N8/c20-14-7-6-12(8-15(14)21)10-23-16-9-17(25-11-24-16)29-18(22)27-19(28-29)26-13-4-2-1-3-5-13/h1-9,11H,10H2,(H,23,24,25)(H3,22,26,27,28).
What are the key properties of 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine?
1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 427.30 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).