N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O2S — CID 40631042

IUPACN-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-16(3)23-20(27)14-29-22-25-24-21(17-7-6-8-19(13-17)28-4)26(22)18-11-9-15(2)10-12-18/h6-13,16H,5,14H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyZGWBZYKZVQPEID-INIZCTEOSA-N
MW410.54 g/mol
LogP4.26
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40631042) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40631042
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-16(3)23-20(27)14-29-22-25-24-21(17-7-6-8-19(13-17)28-4)26(22)18-11-9-15(2)10-12-18/h6-13,16H,5,14H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyZGWBZYKZVQPEID-INIZCTEOSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7274716
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079390
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4799530
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456344
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042919
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4563303

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40631042) is N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZGWBZYKZVQPEID-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-16(3)23-20(27)14-29-22-25-24-21(17-7-6-8-19(13-17)28-4)26(22)18-11-9-15(2)10-12-18/h6-13,16H,5,14H2,1-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40631042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).