propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

C14H16ClN3O2 — CID 43836328

IUPACpropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyPPZCNQXNRGUSNW-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.10
Rot. Bonds4

About propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 43836328) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID43836328
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namepropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyPPZCNQXNRGUSNW-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl 1-(5-chloro-2-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (CID 43836328) is propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is CCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C.
What is the InChIKey of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PPZCNQXNRGUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3.
What are the key properties of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 43836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).