3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C12H13ClN4O3 — CID 78927573

IUPAC3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2n[nH]c(C)n2)cc(Cl)c1OC
InChIInChI=1S/C12H13ClN4O3/c1-6-14-12(17-16-6)15-11(18)7-4-8(13)10(20-3)9(5-7)19-2/h4-5H,1-3H3,(H2,14,15,16,17,18)
InChIKeyJNEVAIJLIXWJKN-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.04
Rot. Bonds4

About 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 78927573) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID78927573
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2n[nH]c(C)n2)cc(Cl)c1OC
InChIInChI=1S/C12H13ClN4O3/c1-6-14-12(17-16-6)15-11(18)7-4-8(13)10(20-3)9(5-7)19-2/h4-5H,1-3H3,(H2,14,15,16,17,18)
InChIKeyJNEVAIJLIXWJKN-UHFFFAOYSA-N
XLogP2.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4,5-dimethoxy-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 115629999
3-hydroxy-4-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 79673258
3-chloro-4-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103736115
3-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-4,5-dimethoxybenzohydrazide
CID 26120040
3,5-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzamide
CID 43546454
3-chloro-4,5-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide
CID 17395012
2,4-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928069
3,4-diethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928120
3-chloro-4,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 46525451
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
N-(4-tert-butylphenyl)-3-chloro-4,5-dimethoxybenzamide
CID 7913840

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 78927573) is 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is COc1cc(C(=O)Nc2n[nH]c(C)n2)cc(Cl)c1OC.
What is the InChIKey of 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is JNEVAIJLIXWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-6-14-12(17-16-6)15-11(18)7-4-8(13)10(20-3)9(5-7)19-2/h4-5H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 296.71 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-dimethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 78927573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).