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

C25H22ClN5O2S — CID 1343929

IUPAC2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-16-7-11-18(12-8-16)27-22(32)15-34-25-30-29-23(31(25)2)17-9-13-19(14-10-17)28-24(33)20-5-3-4-6-21(20)26/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDSBUIUMCNKVBLH-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.43
Rot. Bonds7

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

2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 1343929) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID1343929
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-16-7-11-18(12-8-16)27-22(32)15-34-25-30-29-23(31(25)2)17-9-13-19(14-10-17)28-24(33)20-5-3-4-6-21(20)26/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDSBUIUMCNKVBLH-UHFFFAOYSA-N
XLogP5.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
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N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
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4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
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N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 1343929) is 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)cc1.
What is the InChIKey of 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is DSBUIUMCNKVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-7-11-18(12-8-16)27-22(32)15-34-25-30-29-23(31(25)2)17-9-13-19(14-10-17)28-24(33)20-5-3-4-6-21(20)26/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 492.00 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1343929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).