methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate

C14H10ClN3O2 — CID 163260865

IUPACmethyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nnn2-c1cccc(Cl)c1
InChIInChI=1S/C14H10ClN3O2/c1-20-14(19)9-5-6-13-12(7-9)16-17-18(13)11-4-2-3-10(15)8-11/h2-8H,1H3
InChIKeyNOYSIPVWHDEXFP-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.86
Rot. Bonds2

About methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate

methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate (PubChem CID 163260865) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate
PubChem CID163260865
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Namemethyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nnn2-c1cccc(Cl)c1
InChIInChI=1S/C14H10ClN3O2/c1-20-14(19)9-5-6-13-12(7-9)16-17-18(13)11-4-2-3-10(15)8-11/h2-8H,1H3
InChIKeyNOYSIPVWHDEXFP-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(3-chlorophenyl)benzotriazole-5-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

1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
1-(4-methylphenyl)benzotriazole-5-carboxamide
CID 100957312
methyl 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994607
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
CID 53200410
methyl 3-[2-(5-chlorobenzotriazol-1-yl)phenyl]propanoate
CID 70184070
methyl 3-(3-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200408
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
[3-(5-methoxybenzotriazol-1-yl)phenyl]sulfamoyl carbamate
CID 175462596

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate (CID 163260865) is methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate is COC(=O)c1ccc2c(c1)nnn2-c1cccc(Cl)c1.
What is the InChIKey of methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate?
The InChIKey is NOYSIPVWHDEXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-20-14(19)9-5-6-13-12(7-9)16-17-18(13)11-4-2-3-10(15)8-11/h2-8H,1H3.
What are the key properties of methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate?
methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate has a molecular weight of 287.71 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 163260865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).