1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine

C12H8ClF2N7 — CID 87613278

IUPAC1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(F)cc2F)nn1-c1cc(Cl)ncn1
InChIInChI=1S/C12H8ClF2N7/c13-9-4-10(18-5-17-9)22-11(16)20-12(21-22)19-8-2-1-6(14)3-7(8)15/h1-5H,(H3,16,19,20,21)
InChIKeyFSJMFVOCVUBENW-UHFFFAOYSA-N
MW323.69 g/mol
LogP2.31
Rot. Bonds3

About 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine

1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 87613278) has the molecular formula C12H8ClF2N7 and a molecular weight of 323.69 g/mol. Its IUPAC name is 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID87613278
Molecular FormulaC12H8ClF2N7
Molecular Weight323.69 g/mol
Exact Mass323.05
IUPAC Name1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(F)cc2F)nn1-c1cc(Cl)ncn1
InChIInChI=1S/C12H8ClF2N7/c13-9-4-10(18-5-17-9)22-11(16)20-12(21-22)19-8-2-1-6(14)3-7(8)15/h1-5H,(H3,16,19,20,21)
InChIKeyFSJMFVOCVUBENW-UHFFFAOYSA-N
XLogP2.31
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
CID 2782901
3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976622
[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 68887567
6-chloro-2-N-(2,4-difluorophenyl)pyridine-2,3-diamine
CID 113316733
3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976674
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19153374
2-(2,4-difluorophenyl)-1,2,4-triazol-3-amine
CID 62677520
4-N-(2,4-difluorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80761337
2-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 71786108
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
1-(6-anilinopyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976644
1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976520

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine (CID 87613278) is 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(Cl)ncn1.
What is the InChIKey of 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is FSJMFVOCVUBENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N7/c13-9-4-10(18-5-17-9)22-11(16)20-12(21-22)19-8-2-1-6(14)3-7(8)15/h1-5H,(H3,16,19,20,21).
What are the key properties of 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine?
1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 323.69 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87613278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).