(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine

C19H21ClN4 — CID 124574611

IUPAC(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
SMILESCc1nnc(CN[C@@H](Cc2ccccc2Cl)c2ccccc2)n1C
InChIInChI=1S/C19H21ClN4/c1-14-22-23-19(24(14)2)13-21-18(15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)20/h3-11,18,21H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQZQMIMUMZPQSOY-SFHVURJKSA-N
MW340.86 g/mol
LogP3.85
Rot. Bonds6

About (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine

(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine (PubChem CID 124574611) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
PubChem CID124574611
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
SMILESCc1nnc(CN[C@@H](Cc2ccccc2Cl)c2ccccc2)n1C
InChIInChI=1S/C19H21ClN4/c1-14-22-23-19(24(14)2)13-21-18(15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)20/h3-11,18,21H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQZQMIMUMZPQSOY-SFHVURJKSA-N
XLogP3.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine (CID 124574611) is (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine is Cc1nnc(CN[C@@H](Cc2ccccc2Cl)c2ccccc2)n1C.
What is the InChIKey of (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The InChIKey is QZQMIMUMZPQSOY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-14-22-23-19(24(14)2)13-21-18(15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)20/h3-11,18,21H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine has a molecular weight of 340.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 124574611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).