N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide

C22H24ClN5O2S — CID 2293505

IUPACN-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C
InChIInChI=1S/C22H24ClN5O2S/c1-3-4-13-24-19(29)14-31-22-27-26-20(28(22)2)15-9-11-16(12-10-15)25-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyGUVAPTSVUIQTGO-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.40
Rot. Bonds9

About N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide

N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide (PubChem CID 2293505) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
PubChem CID2293505
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC NameN-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C
InChIInChI=1S/C22H24ClN5O2S/c1-3-4-13-24-19(29)14-31-22-27-26-20(28(22)2)15-9-11-16(12-10-15)25-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyGUVAPTSVUIQTGO-UHFFFAOYSA-N
XLogP4.40
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide (CID 2293505) is N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide is CCCCNC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C.
What is the InChIKey of N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide?
The InChIKey is GUVAPTSVUIQTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-3-4-13-24-19(29)14-31-22-27-26-20(28(22)2)15-9-11-16(12-10-15)25-21(30)17-7-5-6-8-18(17)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide?
N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide has a molecular weight of 457.99 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 2293505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).