1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine

C12H15N5O2 — CID 79508306

IUPAC1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15N5O2/c1-3-4-11-12(13)14-15-16(11)9-5-6-10(17(18)19)8(2)7-9/h5-7H,3-4,13H2,1-2H3
InChIKeyCGBCDAOPBAIPFX-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.02
Rot. Bonds4

About 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine

1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine (PubChem CID 79508306) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
PubChem CID79508306
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15N5O2/c1-3-4-11-12(13)14-15-16(11)9-5-6-10(17(18)19)8(2)7-9/h5-7H,3-4,13H2,1-2H3
InChIKeyCGBCDAOPBAIPFX-UHFFFAOYSA-N
XLogP2.02
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
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

1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
1-(2-nitrophenyl)-5-propyltriazol-4-amine
CID 79508399
5-ethyl-1-(5-methyl-2-nitrophenyl)triazol-4-amine
CID 112557906
1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
CID 81313216
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
CID 79509056
1-(4-bromophenyl)-5-propyltriazol-4-amine
CID 79502698
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
CID 79508285
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942792
1-(5-bromo-2-methylphenyl)-5-propyltriazol-4-amine
CID 79507972

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine (CID 79508306) is 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine is CCCc1c(N)nnn1-c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine?
The InChIKey is CGBCDAOPBAIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-4-11-12(13)14-15-16(11)9-5-6-10(17(18)19)8(2)7-9/h5-7H,3-4,13H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine?
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine has a molecular weight of 261.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine is sourced from PubChem (CID 79508306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).