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

C16H15ClN4 — CID 97287807

IUPAC(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H15ClN4/c1-10-2-4-12(5-3-10)15-19-16(21-20-15)14(18)11-6-8-13(17)9-7-11/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQKPXKNIWLGWKPT-AWEZNQCLSA-N
MW298.78 g/mol
LogP3.48
Rot. Bonds3

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

(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287807) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287807
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H15ClN4/c1-10-2-4-12(5-3-10)15-19-16(21-20-15)14(18)11-6-8-13(17)9-7-11/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQKPXKNIWLGWKPT-AWEZNQCLSA-N
XLogP3.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287834
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902662
(R)-(4-methylphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287931
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287717
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287807) is (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine is Cc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is QKPXKNIWLGWKPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-10-2-4-12(5-3-10)15-19-16(21-20-15)14(18)11-6-8-13(17)9-7-11/h2-9,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 298.78 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).