2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide

C12H13ClN4O2 — CID 104818354

IUPAC2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cccc(C)c2Cl)n1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12-15-11(16-17-12)14-10(18)8-6-4-5-7(2)9(8)13/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyAIFYEPRLBCFFNC-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.42
Rot. Bonds4

About 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide

2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide (PubChem CID 104818354) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
PubChem CID104818354
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cccc(C)c2Cl)n1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12-15-11(16-17-12)14-10(18)8-6-4-5-7(2)9(8)13/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyAIFYEPRLBCFFNC-UHFFFAOYSA-N
XLogP2.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methoxybenzamide
CID 104818012
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide
CID 104818343
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
CID 104818168
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-methylpyrazine-2-carboxamide
CID 113456534
2-(3-chlorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104818243
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136
4,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 104817061
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,5-dimethylthiophene-2-carboxamide
CID 113456543

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide?
The IUPAC name of 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide (CID 104818354) is 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide is CCOc1n[nH]c(NC(=O)c2cccc(C)c2Cl)n1.
What is the InChIKey of 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide?
The InChIKey is AIFYEPRLBCFFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-19-12-15-11(16-17-12)14-10(18)8-6-4-5-7(2)9(8)13/h4-6H,3H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide?
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide has a molecular weight of 280.72 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide is sourced from PubChem (CID 104818354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).