N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide

C14H12ClN5O3 — CID 6485804

IUPACN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1
InChIInChI=1S/C14H12ClN5O3/c1-7-10(15)12(22)20-14(16-7)18-13(19-20)17-11(21)8-3-5-9(23-2)6-4-8/h3-6H,1-2H3,(H2,16,17,18,19,21)
InChIKeyXTSDDQGXNDVNQS-UHFFFAOYSA-N
MW333.74 g/mol
LogP1.64
Rot. Bonds3

About N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide

N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide (PubChem CID 6485804) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
PubChem CID6485804
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC NameN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1
InChIInChI=1S/C14H12ClN5O3/c1-7-10(15)12(22)20-14(16-7)18-13(19-20)17-11(21)8-3-5-9(23-2)6-4-8/h3-6H,1-2H3,(H2,16,17,18,19,21)
InChIKeyXTSDDQGXNDVNQS-UHFFFAOYSA-N
XLogP1.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 1877725
6-chloro-2-[(3-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2028874
N-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxybenzamide
CID 930080
2-[(4-methoxybenzyl)amino]-3,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 1970334
N-(7-hydroxy-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methoxybenzamide
CID 6485785
6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2037556
4-methoxy-N-(N'-methylcarbamimidoyl)benzamide
CID 10932667
2-[(4-methoxybenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
CID 2031439
N-(6-benzyl-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide
CID 7342961
N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
CID 661869
6-Chloro-2-[(2-methoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 667245
N-(6-benzyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxybenzamide
CID 7342962

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide?
The IUPAC name of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide (CID 6485804) is N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide?
The canonical SMILES for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1.
What is the InChIKey of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide?
The InChIKey is XTSDDQGXNDVNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-7-10(15)12(22)20-14(16-7)18-13(19-20)17-11(21)8-3-5-9(23-2)6-4-8/h3-6H,1-2H3,(H2,16,17,18,19,21).
What are the key properties of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide?
N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide has a molecular weight of 333.74 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 6485804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).