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

C14H12Cl2N6O — CID 129044379

IUPAC4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one
SMILESCNc1n[nH]c(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n1
InChIInChI=1S/C14H12Cl2N6O/c1-17-13-20-14(22-21-13)19-8-5-9(15)12(10(16)6-8)7-2-3-18-11(23)4-7/h2-6H,1H3,(H,18,23)(H3,17,19,20,21,22)
InChIKeyMYTNDIRHDIAKPI-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.25
Rot. Bonds4

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

4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one (PubChem CID 129044379) has the molecular formula C14H12Cl2N6O and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one
PubChem CID129044379
Molecular FormulaC14H12Cl2N6O
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one
SMILESCNc1n[nH]c(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n1
InChIInChI=1S/C14H12Cl2N6O/c1-17-13-20-14(22-21-13)19-8-5-9(15)12(10(16)6-8)7-2-3-18-11(23)4-7/h2-6H,1H3,(H,18,23)(H3,17,19,20,21,22)
InChIKeyMYTNDIRHDIAKPI-UHFFFAOYSA-N
XLogP3.25
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one (CID 129044379) is 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one is CNc1n[nH]c(Nc2cc(Cl)c(-c3cc[nH]c(=O)c3)c(Cl)c2)n1.
What is the InChIKey of 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one?
The InChIKey is MYTNDIRHDIAKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N6O/c1-17-13-20-14(22-21-13)19-8-5-9(15)12(10(16)6-8)7-2-3-18-11(23)4-7/h2-6H,1H3,(H,18,23)(H3,17,19,20,21,22).
What are the key properties of 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one?
4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one has a molecular weight of 351.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 129044379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).