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

C27H31N5OS — CID 28581449

IUPAC2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C2CCCC2)cc1
InChIInChI=1S/C27H31N5OS/c1-27(2,3)21-12-10-20(11-13-21)25-30-31-26(32(25)23-6-4-5-7-23)34-18-24(33)29-22-14-8-19(9-15-22)16-17-28/h8-15,23H,4-7,16,18H2,1-3H3,(H,29,33)
InChIKeyGHVLDESRASVWHW-UHFFFAOYSA-N
MW473.65 g/mol
LogP6.15
Rot. Bonds7

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

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 28581449) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID28581449
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C2CCCC2)cc1
InChIInChI=1S/C27H31N5OS/c1-27(2,3)21-12-10-20(11-13-21)25-30-31-26(32(25)23-6-4-5-7-23)34-18-24(33)29-22-14-8-19(9-15-22)16-17-28/h8-15,23H,4-7,16,18H2,1-3H3,(H,29,33)
InChIKeyGHVLDESRASVWHW-UHFFFAOYSA-N
XLogP6.15
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4309002
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3572999
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 2530615
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4241114
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2403375
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4650329
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4275295

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide (CID 28581449) is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C2CCCC2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is GHVLDESRASVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-27(2,3)21-12-10-20(11-13-21)25-30-31-26(32(25)23-6-4-5-7-23)34-18-24(33)29-22-14-8-19(9-15-22)16-17-28/h8-15,23H,4-7,16,18H2,1-3H3,(H,29,33).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 473.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 28581449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).