(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate

C13H14ClN3O2 — CID 75456212

IUPAC(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate
SMILESCCc1n[nH]c(COC(=O)c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O2/c1-3-11-15-12(17-16-11)7-19-13(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyVYIOLHYSBCDXNA-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.69
Rot. Bonds4

About (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate

(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate (PubChem CID 75456212) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate
PubChem CID75456212
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate
SMILESCCc1n[nH]c(COC(=O)c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O2/c1-3-11-15-12(17-16-11)7-19-13(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyVYIOLHYSBCDXNA-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
CID 71912654
(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
CID 71908061
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate?
The IUPAC name of (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate (CID 75456212) is (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate.
What is the SMILES notation for (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate?
The canonical SMILES for (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate is CCc1n[nH]c(COC(=O)c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate?
The InChIKey is VYIOLHYSBCDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-11-15-12(17-16-11)7-19-13(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate?
(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate has a molecular weight of 279.73 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate is sourced from PubChem (CID 75456212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).