4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine

C12H15N5O2 — CID 104538995

IUPAC4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H15N5O2/c13-7-2-1-4-10-9-16(15-14-10)11-5-3-6-12(8-11)17(18)19/h3,5-6,8-9H,1-2,4,7,13H2
InChIKeyCOAXBRLVAHYESQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.46
Rot. Bonds6

About 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine

4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine (PubChem CID 104538995) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
PubChem CID104538995
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H15N5O2/c13-7-2-1-4-10-9-16(15-14-10)11-5-3-6-12(8-11)17(18)19/h3,5-6,8-9H,1-2,4,7,13H2
InChIKeyCOAXBRLVAHYESQ-UHFFFAOYSA-N
XLogP1.46
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
CID 104539015
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
4-[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]butan-1-amine
CID 104538935
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine
CID 104539055

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine (CID 104538995) is 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is COAXBRLVAHYESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-7-2-1-4-10-9-16(15-14-10)11-5-3-6-12(8-11)17(18)19/h3,5-6,8-9H,1-2,4,7,13H2.
What are the key properties of 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine?
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).