4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline

C13H15N5O2 — CID 62711941

IUPAC4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nncn2C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-11-6-5-9(7-12(11)18(19)20)13-16-15-8-17(13)10-3-1-2-4-10/h5-8,10H,1-4,14H2
InChIKeyQATHONFYZCOSEM-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.55
Rot. Bonds3

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

4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline (PubChem CID 62711941) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
PubChem CID62711941
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nncn2C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-11-6-5-9(7-12(11)18(19)20)13-16-15-8-17(13)10-3-1-2-4-10/h5-8,10H,1-4,14H2
InChIKeyQATHONFYZCOSEM-UHFFFAOYSA-N
XLogP2.55
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline?
The IUPAC name of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline (CID 62711941) is 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline is Nc1ccc(-c2nncn2C2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline?
The InChIKey is QATHONFYZCOSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-11-6-5-9(7-12(11)18(19)20)13-16-15-8-17(13)10-3-1-2-4-10/h5-8,10H,1-4,14H2.
What are the key properties of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline?
4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline has a molecular weight of 273.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline is sourced from PubChem (CID 62711941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).