4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid

C19H19ClN4O2 — CID 97187885

IUPAC4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid
SMILESCN(C)[C@H](Cn1cc(-c2ccc(C(=O)O)cc2)nn1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-23(2)18(15-5-3-4-6-16(15)20)12-24-11-17(21-22-24)13-7-9-14(10-8-13)19(25)26/h3-11,18H,12H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyMWOOJSYWLSOWBS-GOSISDBHSA-N
MW370.84 g/mol
LogP3.60
Rot. Bonds6

About 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid

4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid (PubChem CID 97187885) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid
PubChem CID97187885
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid
SMILESCN(C)[C@H](Cn1cc(-c2ccc(C(=O)O)cc2)nn1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-23(2)18(15-5-3-4-6-16(15)20)12-24-11-17(21-22-24)13-7-9-14(10-8-13)19(25)26/h3-11,18H,12H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyMWOOJSYWLSOWBS-GOSISDBHSA-N
XLogP3.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid (CID 97187885) is 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid is CN(C)[C@H](Cn1cc(-c2ccc(C(=O)O)cc2)nn1)c1ccccc1Cl.
What is the InChIKey of 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid?
The InChIKey is MWOOJSYWLSOWBS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-23(2)18(15-5-3-4-6-16(15)20)12-24-11-17(21-22-24)13-7-9-14(10-8-13)19(25)26/h3-11,18H,12H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid?
4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid has a molecular weight of 370.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 97187885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).