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

C16H15N5O3 — CID 97287452

IUPAC(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1ccc([C@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1
InChIInChI=1S/C16H15N5O3/c1-24-11-8-6-10(7-9-11)14(17)16-18-15(19-20-16)12-4-2-3-5-13(12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyZLKJAZMOLFAKIX-AWEZNQCLSA-N
MW325.33 g/mol
LogP2.44
Rot. Bonds5

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

(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287452) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287452
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1ccc([C@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1
InChIInChI=1S/C16H15N5O3/c1-24-11-8-6-10(7-9-11)14(17)16-18-15(19-20-16)12-4-2-3-5-13(12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyZLKJAZMOLFAKIX-AWEZNQCLSA-N
XLogP2.44
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902662

Frequently Asked Questions

What is the IUPAC name of (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287452) is (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is COc1ccc([C@H](N)c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1.
What is the InChIKey of (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is ZLKJAZMOLFAKIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-24-11-8-6-10(7-9-11)14(17)16-18-15(19-20-16)12-4-2-3-5-13(12)21(22)23/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 325.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).