(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate

C15H14ClN5O2 — CID 71988219

IUPAC(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(C(=O)OCc2ncc(Cl)n2C)ccc1-n1cncn1
InChIInChI=1S/C15H14ClN5O2/c1-10-5-11(3-4-12(10)21-9-17-8-19-21)15(22)23-7-14-18-6-13(16)20(14)2/h3-6,8-9H,7H2,1-2H3
InChIKeySHKADJJGWPOVQK-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.32
Rot. Bonds4

About (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate

(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 71988219) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID71988219
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cc(C(=O)OCc2ncc(Cl)n2C)ccc1-n1cncn1
InChIInChI=1S/C15H14ClN5O2/c1-10-5-11(3-4-12(10)21-9-17-8-19-21)15(22)23-7-14-18-6-13(16)20(14)2/h3-6,8-9H,7H2,1-2H3
InChIKeySHKADJJGWPOVQK-UHFFFAOYSA-N
XLogP2.32
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate
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1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
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N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
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(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
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N-(4-ethoxy-2-methylphenyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 99817191
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119657150
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694688
[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119413554
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate (CID 71988219) is (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate is Cc1cc(C(=O)OCc2ncc(Cl)n2C)ccc1-n1cncn1.
What is the InChIKey of (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is SHKADJJGWPOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-10-5-11(3-4-12(10)21-9-17-8-19-21)15(22)23-7-14-18-6-13(16)20(14)2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate?
(5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 331.76 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylimidazol-2-yl)methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 71988219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).