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

C27H34N4OS — CID 4309002

IUPAC2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c1
InChIInChI=1S/C27H34N4OS/c1-18-14-19(2)16-22(15-18)28-24(32)17-33-26-30-29-25(31(26)23-8-6-7-9-23)20-10-12-21(13-11-20)27(3,4)5/h10-16,23H,6-9,17H2,1-5H3,(H,28,32)
InChIKeyPXCXCVOHWXCWFK-UHFFFAOYSA-N
MW462.66 g/mol
LogP6.71
Rot. Bonds6

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

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 4309002) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID4309002
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c1
InChIInChI=1S/C27H34N4OS/c1-18-14-19(2)16-22(15-18)28-24(32)17-33-26-30-29-25(31(26)23-8-6-7-9-23)20-10-12-21(13-11-20)27(3,4)5/h10-16,23H,6-9,17H2,1-5H3,(H,28,32)
InChIKeyPXCXCVOHWXCWFK-UHFFFAOYSA-N
XLogP6.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

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-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]-N-[4-(cyanomethyl)phenyl]acetamide
CID 28581449
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4275295
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-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-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-(3-cyanothiophen-2-yl)acetamide
CID 2530615
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4317995
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 4309002) is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is PXCXCVOHWXCWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-18-14-19(2)16-22(15-18)28-24(32)17-33-26-30-29-25(31(26)23-8-6-7-9-23)20-10-12-21(13-11-20)27(3,4)5/h10-16,23H,6-9,17H2,1-5H3,(H,28,32).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 462.66 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 4309002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).