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

C27H28N4O2S — CID 3821542

IUPACN-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-19(2)20-10-12-22(13-11-20)28-25(32)18-34-27-30-29-26(21-8-6-5-7-9-21)31(27)23-14-16-24(33-3)17-15-23/h5-17,19H,4,18H2,1-3H3,(H,28,32)
InChIKeyCNJGTPJXWNZBDD-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.19
Rot. Bonds9

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

N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3821542) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3821542
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-19(2)20-10-12-22(13-11-20)28-25(32)18-34-27-30-29-26(21-8-6-5-7-9-21)31(27)23-14-16-24(33-3)17-15-23/h5-17,19H,4,18H2,1-3H3,(H,28,32)
InChIKeyCNJGTPJXWNZBDD-UHFFFAOYSA-N
XLogP6.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
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-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010732
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3764212
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537
N-[4-[(2S)-butan-2-yl]phenyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 26888965
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4017147
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010909

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3821542) is N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CNJGTPJXWNZBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-19(2)20-10-12-22(13-11-20)28-25(32)18-34-27-30-29-26(21-8-6-5-7-9-21)31(27)23-14-16-24(33-3)17-15-23/h5-17,19H,4,18H2,1-3H3,(H,28,32).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3821542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).