(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine

C16H15N5O3 — CID 97287274

IUPAC(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
SMILESCOc1ccc(-c2n[nH]c([C@H](N)c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-24-13-8-7-11(9-12(13)21(22)23)15-18-16(20-19-15)14(17)10-5-3-2-4-6-10/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyQYBUUADDSZTZPU-CQSZACIVSA-N
MW325.33 g/mol
LogP2.44
Rot. Bonds5

About (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine

(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine (PubChem CID 97287274) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
PubChem CID97287274
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
SMILESCOc1ccc(-c2n[nH]c([C@H](N)c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-24-13-8-7-11(9-12(13)21(22)23)15-18-16(20-19-15)14(17)10-5-3-2-4-6-10/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyQYBUUADDSZTZPU-CQSZACIVSA-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

(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
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
(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287452
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056

Frequently Asked Questions

What is the IUPAC name of (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine?
The IUPAC name of (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine (CID 97287274) is (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine.
What is the SMILES notation for (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine?
The canonical SMILES for (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine is COc1ccc(-c2n[nH]c([C@H](N)c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine?
The InChIKey is QYBUUADDSZTZPU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-24-13-8-7-11(9-12(13)21(22)23)15-18-16(20-19-15)14(17)10-5-3-2-4-6-10/h2-9,14H,17H2,1H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine?
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine 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 (R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 97287274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).