propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate

C14H16ClN3O3 — CID 43836336

IUPACpropan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OC(C)C)c2C)cc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-8(2)21-14(19)13-9(3)18(17-16-13)10-5-6-12(20-4)11(15)7-10/h5-8H,1-4H3
InChIKeyLWTLJUYKASGZTI-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.80
Rot. Bonds4

About propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate

propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 43836336) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID43836336
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namepropan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OC(C)C)c2C)cc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-8(2)21-14(19)13-9(3)18(17-16-13)10-5-6-12(20-4)11(15)7-10/h5-8H,1-4H3
InChIKeyLWTLJUYKASGZTI-UHFFFAOYSA-N
XLogP2.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107622126
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 43836336) is propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OC(C)C)c2C)cc1Cl.
What is the InChIKey of propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is LWTLJUYKASGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8(2)21-14(19)13-9(3)18(17-16-13)10-5-6-12(20-4)11(15)7-10/h5-8H,1-4H3.
What are the key properties of propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 43836336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).