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

C16H15N5O2 — CID 97287870

IUPAC(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCc1ccc([C@H](N)c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(9-7-12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKPBQEOHRVCJOKY-AWEZNQCLSA-N
MW309.33 g/mol
LogP2.74
Rot. Bonds4

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

(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287870) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287870
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCc1ccc([C@H](N)c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(9-7-12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKPBQEOHRVCJOKY-AWEZNQCLSA-N
XLogP2.74
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287870) is (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is Cc1ccc([C@H](N)c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is KPBQEOHRVCJOKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(9-7-12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 309.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).