2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

C26H24ClN5O4S — CID 1325726

IUPAC2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)c1
InChIInChI=1S/C26H24ClN5O4S/c1-32-24(16-8-10-17(11-9-16)28-25(34)19-6-4-5-7-20(19)27)30-31-26(32)37-15-23(33)29-21-14-18(35-2)12-13-22(21)36-3/h4-14H,15H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyCIRUJEIQJAZXLH-UHFFFAOYSA-N
MW538.03 g/mol
LogP5.14
Rot. Bonds9

About 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 1325726) has the molecular formula C26H24ClN5O4S and a molecular weight of 538.03 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID1325726
Molecular FormulaC26H24ClN5O4S
Molecular Weight538.03 g/mol
Exact Mass537.12
IUPAC Name2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)c1
InChIInChI=1S/C26H24ClN5O4S/c1-32-24(16-8-10-17(11-9-16)28-25(34)19-6-4-5-7-20(19)27)30-31-26(32)37-15-23(33)29-21-14-18(35-2)12-13-22(21)36-3/h4-14H,15H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyCIRUJEIQJAZXLH-UHFFFAOYSA-N
XLogP5.14
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide 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

2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2920611
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
CID 2293505
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 17270943
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2198141
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 1325726) is 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)c1.
What is the InChIKey of 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is CIRUJEIQJAZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4S/c1-32-24(16-8-10-17(11-9-16)28-25(34)19-6-4-5-7-20(19)27)30-31-26(32)37-15-23(33)29-21-14-18(35-2)12-13-22(21)36-3/h4-14H,15H2,1-3H3,(H,28,34)(H,29,33).
What are the key properties of 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 538.03 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).