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

C16H14ClN5O3 — CID 97287823

IUPAC(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN5O3/c1-25-13-7-4-10(8-12(13)22(23)24)15-19-16(21-20-15)14(18)9-2-5-11(17)6-3-9/h2-8,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQAPRMNWNNJVQEI-AWEZNQCLSA-N
MW359.77 g/mol
LogP3.09
Rot. Bonds5

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

(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287823) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287823
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN5O3/c1-25-13-7-4-10(8-12(13)22(23)24)15-19-16(21-20-15)14(18)9-2-5-11(17)6-3-9/h2-8,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQAPRMNWNNJVQEI-AWEZNQCLSA-N
XLogP3.09
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.09
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

(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287452
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
(S)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288142
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287823) is (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is COc1ccc(-c2n[nH]c([C@@H](N)c3ccc(Cl)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is QAPRMNWNNJVQEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-25-13-7-4-10(8-12(13)22(23)24)15-19-16(21-20-15)14(18)9-2-5-11(17)6-3-9/h2-8,14H,18H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 359.77 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).