4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one

C13H10Cl2N6O — CID 85471990

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H10Cl2N6O/c14-8-4-7(18-13-19-12(16)20-21-13)5-9(15)11(8)6-1-2-17-10(22)3-6/h1-5H,(H,17,22)(H4,16,18,19,20,21)
InChIKeyYNKDSOVOILOXEO-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.79
Rot. Bonds3

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one (PubChem CID 85471990) has the molecular formula C13H10Cl2N6O and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one
PubChem CID85471990
Molecular FormulaC13H10Cl2N6O
Molecular Weight337.17 g/mol
Exact Mass336.03
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H10Cl2N6O/c14-8-4-7(18-13-19-12(16)20-21-13)5-9(15)11(8)6-1-2-17-10(22)3-6/h1-5H,(H,17,22)(H4,16,18,19,20,21)
InChIKeyYNKDSOVOILOXEO-UHFFFAOYSA-N
XLogP2.79
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one (CID 85471990) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one is Nc1nc(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one?
The InChIKey is YNKDSOVOILOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N6O/c14-8-4-7(18-13-19-12(16)20-21-13)5-9(15)11(8)6-1-2-17-10(22)3-6/h1-5H,(H,17,22)(H4,16,18,19,20,21).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one has a molecular weight of 337.17 g/mol, XLogP of 2.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-1H-pyridin-2-one is sourced from PubChem (CID 85471990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).