(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

C16H14ClN3O2 — CID 118987021

IUPAC(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyLCHKWRPFWJXZAW-ZDUSSCGKSA-N
MW315.76 g/mol
LogP3.23
Rot. Bonds4

About (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118987021) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118987021
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyLCHKWRPFWJXZAW-ZDUSSCGKSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118987021) is (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is LCHKWRPFWJXZAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118987021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).