(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine

C16H15ClN4O — CID 97287501

IUPAC(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
SMILESCOc1ccc([C@@H](N)c2nc(-c3ccccc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H15ClN4O/c1-22-11-8-6-10(7-9-11)14(18)16-19-15(20-21-16)12-4-2-3-5-13(12)17/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyBZFHUHKLVITKNM-CQSZACIVSA-N
MW314.78 g/mol
LogP3.18
Rot. Bonds4

About (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine

(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine (PubChem CID 97287501) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
PubChem CID97287501
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
SMILESCOc1ccc([C@@H](N)c2nc(-c3ccccc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H15ClN4O/c1-22-11-8-6-10(7-9-11)14(18)16-19-15(20-21-16)12-4-2-3-5-13(12)17/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyBZFHUHKLVITKNM-CQSZACIVSA-N
XLogP3.18
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine?
The IUPAC name of (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine (CID 97287501) is (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine.
What is the SMILES notation for (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine?
The canonical SMILES for (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine is COc1ccc([C@@H](N)c2nc(-c3ccccc3Cl)n[nH]2)cc1.
What is the InChIKey of (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine?
The InChIKey is BZFHUHKLVITKNM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-22-11-8-6-10(7-9-11)14(18)16-19-15(20-21-16)12-4-2-3-5-13(12)17/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine?
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine has a molecular weight of 314.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 97287501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).