N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C21H22N4O2S — CID 2941327

IUPACN-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-18(20(27)22-17-12-10-15(11-13-17)14(2)26)28-21-24-23-19(25(21)3)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,22,27)
InChIKeyASRUDUVWLBUHEM-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.19
Rot. Bonds7

About N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 2941327) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID2941327
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-18(20(27)22-17-12-10-15(11-13-17)14(2)26)28-21-24-23-19(25(21)3)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,22,27)
InChIKeyASRUDUVWLBUHEM-UHFFFAOYSA-N
XLogP4.19
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide
CID 1310675
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 2941975
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164200
N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167389
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 660696
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
4-methyl-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11841969
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 102557707
(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 1292748
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 2941327) is N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is ASRUDUVWLBUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-18(20(27)22-17-12-10-15(11-13-17)14(2)26)28-21-24-23-19(25(21)3)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,22,27).
What are the key properties of N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 394.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 2941327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).