2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline

C17H22ClN5O2S — CID 9025932

IUPAC2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline
SMILESCSc1nnc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1C1CCCC1
InChIInChI=1S/C17H22ClN5O2S/c1-26-17-21-20-16(22(17)12-5-2-3-6-12)7-4-10-19-15-9-8-13(23(24)25)11-14(15)18/h8-9,11-12,19H,2-7,10H2,1H3
InChIKeyUECGWMGXYFXFKF-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.72
Rot. Bonds8

About 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline

2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline (PubChem CID 9025932) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline
PubChem CID9025932
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline
SMILESCSc1nnc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1C1CCCC1
InChIInChI=1S/C17H22ClN5O2S/c1-26-17-21-20-16(22(17)12-5-2-3-6-12)7-4-10-19-15-9-8-13(23(24)25)11-14(15)18/h8-9,11-12,19H,2-7,10H2,1H3
InChIKeyUECGWMGXYFXFKF-UHFFFAOYSA-N
XLogP4.72
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-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

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 55431762
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55396175
(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 55942254
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
CID 110934983
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline
CID 47080468
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline (CID 9025932) is 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline is CSc1nnc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1C1CCCC1.
What is the InChIKey of 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline?
The InChIKey is UECGWMGXYFXFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-26-17-21-20-16(22(17)12-5-2-3-6-12)7-4-10-19-15-9-8-13(23(24)25)11-14(15)18/h8-9,11-12,19H,2-7,10H2,1H3.
What are the key properties of 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline?
2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline has a molecular weight of 395.92 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 9025932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).