3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C14H13ClN6O — CID 58976622

IUPAC3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C14H13ClN6O/c1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h2-8H,1H3,(H3,16,18,19,20)
InChIKeyHDDZXQIJPRIRPW-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.65
Rot. Bonds4

About 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 58976622) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID58976622
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C14H13ClN6O/c1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h2-8H,1H3,(H3,16,18,19,20)
InChIKeyHDDZXQIJPRIRPW-UHFFFAOYSA-N
XLogP2.65
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(2-methoxy-3-pyridinyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 12052664
3-N-(2-chlorophenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595688
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546098
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353
3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 12052668
3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976674
5-methoxy-2-pyridin-2-yl-1,2,4-triazol-3-amine
CID 79872887
3-N-(2-methoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976859
N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898946

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 58976622) is 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1ccc(Cl)cc1Nc1nc(N)n(-c2ccccn2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is HDDZXQIJPRIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h2-8H,1H3,(H3,16,18,19,20).
What are the key properties of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 316.75 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).