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

C11H11N5O2 — CID 63110904

IUPAC2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nncn1C1CC1
InChIInChI=1S/C11H11N5O2/c12-10-5-8(16(17)18)3-4-9(10)11-14-13-6-15(11)7-1-2-7/h3-7H,1-2,12H2
InChIKeyQRZVIYDAHZUZBY-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.77
Rot. Bonds3

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

2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline (PubChem CID 63110904) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
PubChem CID63110904
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nncn1C1CC1
InChIInChI=1S/C11H11N5O2/c12-10-5-8(16(17)18)3-4-9(10)11-14-13-6-15(11)7-1-2-7/h3-7H,1-2,12H2
InChIKeyQRZVIYDAHZUZBY-UHFFFAOYSA-N
XLogP1.77
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
CID 62711941
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-5-fluoroaniline
CID 62709909
2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110959
4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 115394156
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-methylaniline
CID 62694901
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110849
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The IUPAC name of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline (CID 63110904) is 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline.
What is the SMILES notation for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The canonical SMILES for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1-c1nncn1C1CC1.
What is the InChIKey of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The InChIKey is QRZVIYDAHZUZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-10-5-8(16(17)18)3-4-9(10)11-14-13-6-15(11)7-1-2-7/h3-7H,1-2,12H2.
What are the key properties of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline?
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline has a molecular weight of 245.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline is sourced from PubChem (CID 63110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).