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

C26H25N5O2S — CID 1027203

IUPAC4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)n2C)cc1
InChIInChI=1S/C26H25N5O2S/c1-17-7-11-19(12-8-17)25(33)28-22-6-4-5-20(15-22)24-29-30-26(31(24)3)34-16-23(32)27-21-13-9-18(2)10-14-21/h4-15H,16H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyLQJADKLJSAVDDG-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.08
Rot. Bonds7

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

4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 1027203) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID1027203
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)n2C)cc1
InChIInChI=1S/C26H25N5O2S/c1-17-7-11-19(12-8-17)25(33)28-22-6-4-5-20(15-22)24-29-30-26(31(24)3)34-16-23(32)27-21-13-9-18(2)10-14-21/h4-15H,16H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyLQJADKLJSAVDDG-UHFFFAOYSA-N
XLogP5.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[3-[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

N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 1027203) is 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccc(C)cc4)c3)n2C)cc1.
What is the InChIKey of 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is LQJADKLJSAVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-7-11-19(12-8-17)25(33)28-22-6-4-5-20(15-22)24-29-30-26(31(24)3)34-16-23(32)27-21-13-9-18(2)10-14-21/h4-15H,16H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 471.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1027203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).