N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C30H34N4OS — CID 41010732

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H34N4OS/c1-6-21(2)22-14-18-25(19-15-22)31-27(35)20-36-29-33-32-28(34(29)26-10-8-7-9-11-26)23-12-16-24(17-13-23)30(3,4)5/h7-19,21H,6,20H2,1-5H3,(H,31,35)/t21-/m0/s1
InChIKeyYPKGFTBQTOQQBW-NRFANRHFSA-N
MW498.70 g/mol
LogP7.48
Rot. Bonds8

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41010732) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41010732
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H34N4OS/c1-6-21(2)22-14-18-25(19-15-22)31-27(35)20-36-29-33-32-28(34(29)26-10-8-7-9-11-26)23-12-16-24(17-13-23)30(3,4)5/h7-19,21H,6,20H2,1-5H3,(H,31,35)/t21-/m0/s1
InChIKeyYPKGFTBQTOQQBW-NRFANRHFSA-N
XLogP7.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27339284
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3821542
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3698902
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4035499
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3764212
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4223657
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
CID 4253738

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41010732) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YPKGFTBQTOQQBW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-6-21(2)22-14-18-25(19-15-22)31-27(35)20-36-29-33-32-28(34(29)26-10-8-7-9-11-26)23-12-16-24(17-13-23)30(3,4)5/h7-19,21H,6,20H2,1-5H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.70 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41010732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).