N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide

C26H25N5O2S — CID 26907108

IUPACN-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S/c1-18(2)25(33)28-21-15-13-20(14-16-21)27-23(32)17-34-26-30-29-24(19-9-5-3-6-10-19)31(26)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyCXSGTCKQRWRFQO-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.26
Rot. Bonds8

About N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 26907108) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID26907108
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S/c1-18(2)25(33)28-21-15-13-20(14-16-21)27-23(32)17-34-26-30-29-24(19-9-5-3-6-10-19)31(26)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyCXSGTCKQRWRFQO-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
N-(4-iodophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39918760
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
N-(4-acetamidophenyl)-2-[[4-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395797
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010732
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 55812392
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide (CID 26907108) is N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is CXSGTCKQRWRFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-18(2)25(33)28-21-15-13-20(14-16-21)27-23(32)17-34-26-30-29-24(19-9-5-3-6-10-19)31(26)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 471.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 26907108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).