2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline

C11H11N5O2 — CID 63110849

IUPAC2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H11N5O2/c12-9-5-7(16(17)18)3-4-8(9)11-13-10(14-15-11)6-1-2-6/h3-6H,1-2,12H2,(H,13,14,15)
InChIKeyJJHJUBQBSHCFGA-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.84
Rot. Bonds3

About 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline

2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline (PubChem CID 63110849) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
PubChem CID63110849
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H11N5O2/c12-9-5-7(16(17)18)3-4-8(9)11-13-10(14-15-11)6-1-2-6/h3-6H,1-2,12H2,(H,13,14,15)
InChIKeyJJHJUBQBSHCFGA-UHFFFAOYSA-N
XLogP1.84
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63111008
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-difluoroaniline
CID 62865548
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363
4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline
CID 86820070
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110959
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-4,5-dimethylaniline
CID 55144066
2-cyclopentyl-4-nitroaniline
CID 68656772
2-bromo-5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814437
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110904
5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 169499742
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline?
The IUPAC name of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline (CID 63110849) is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline.
What is the SMILES notation for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline?
The canonical SMILES for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1-c1n[nH]c(C2CC2)n1.
What is the InChIKey of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline?
The InChIKey is JJHJUBQBSHCFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-9-5-7(16(17)18)3-4-8(9)11-13-10(14-15-11)6-1-2-6/h3-6H,1-2,12H2,(H,13,14,15).
What are the key properties of 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline?
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline has a molecular weight of 245.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline is sourced from PubChem (CID 63110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).