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

C13H17N5O3 — CID 97288561

IUPAC(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1-c1n[nH]c([C@H](N)C(C)C)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)11(14)13-15-12(16-17-13)9-6-8(18(19)20)4-5-10(9)21-3/h4-7,11H,14H2,1-3H3,(H,15,16,17)/t11-/m1/s1
InChIKeyORRCJCKVWNHQPT-LLVKDONJSA-N
MW291.31 g/mol
LogP2.04
Rot. Bonds5

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

(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine (PubChem CID 97288561) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
PubChem CID97288561
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1-c1n[nH]c([C@H](N)C(C)C)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)11(14)13-15-12(16-17-13)9-6-8(18(19)20)4-5-10(9)21-3/h4-7,11H,14H2,1-3H3,(H,15,16,17)/t11-/m1/s1
InChIKeyORRCJCKVWNHQPT-LLVKDONJSA-N
XLogP2.04
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.04
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-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62951873
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole
CID 100688724
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine (CID 97288561) is (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine is COc1ccc([N+](=O)[O-])cc1-c1n[nH]c([C@H](N)C(C)C)n1.
What is the InChIKey of (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is ORRCJCKVWNHQPT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-7(2)11(14)13-15-12(16-17-13)9-6-8(18(19)20)4-5-10(9)21-3/h4-7,11H,14H2,1-3H3,(H,15,16,17)/t11-/m1/s1.
What are the key properties of (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine?
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 291.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 97288561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).