[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine

C12H13N5O2 — CID 82200099

IUPAC[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C12H13N5O2/c13-7-11-12(8-4-5-8)16(15-14-11)9-2-1-3-10(6-9)17(18)19/h1-3,6,8H,4-5,7,13H2
InChIKeyCIWZQTYSFOKJGU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.51
Rot. Bonds4

About [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine

[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 82200099) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
PubChem CID82200099
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C12H13N5O2/c13-7-11-12(8-4-5-8)16(15-14-11)9-2-1-3-10(6-9)17(18)19/h1-3,6,8H,4-5,7,13H2
InChIKeyCIWZQTYSFOKJGU-UHFFFAOYSA-N
XLogP1.51
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine (CID 82200099) is [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine is NCc1nnn(-c2cccc([N+](=O)[O-])c2)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is CIWZQTYSFOKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-7-11-12(8-4-5-8)16(15-14-11)9-2-1-3-10(6-9)17(18)19/h1-3,6,8H,4-5,7,13H2.
What are the key properties of [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine?
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82200099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).