N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C26H27N5OS — CID 24685208

IUPACN-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CC(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N5OS/c1-19(2)16-23(20-10-5-3-6-11-20)28-24(32)18-33-26-30-29-25(21-12-9-15-27-17-21)31(26)22-13-7-4-8-14-22/h3-15,17,19,23H,16,18H2,1-2H3,(H,28,32)
InChIKeyRYIOKROGYJNSIS-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.32
Rot. Bonds9

About N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24685208) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24685208
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CC(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N5OS/c1-19(2)16-23(20-10-5-3-6-11-20)28-24(32)18-33-26-30-29-25(21-12-9-15-27-17-21)31(26)22-13-7-4-8-14-22/h3-15,17,19,23H,16,18H2,1-2H3,(H,28,32)
InChIKeyRYIOKROGYJNSIS-UHFFFAOYSA-N
XLogP5.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55661693
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8536341
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
N-(naphthalen-1-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112816203
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
N-(1,3-benzothiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1398633
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8722826
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24685208) is N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)CC(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RYIOKROGYJNSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-19(2)16-23(20-10-5-3-6-11-20)28-24(32)18-33-26-30-29-25(21-12-9-15-27-17-21)31(26)22-13-7-4-8-14-22/h3-15,17,19,23H,16,18H2,1-2H3,(H,28,32).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).