2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

C25H31ClN4OS — CID 2114256

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4OS/c1-16(2)17(3)27-22(31)15-32-24-29-28-23(30(24)21-13-11-20(26)12-14-21)18-7-9-19(10-8-18)25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,27,31)/t17-/m1/s1
InChIKeyYBHQISUAZPSWAE-QGZVFWFLSA-N
MW471.07 g/mol
LogP6.14
Rot. Bonds7

About 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 2114256) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID2114256
Molecular FormulaC25H31ClN4OS
Molecular Weight471.07 g/mol
Exact Mass470.19
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4OS/c1-16(2)17(3)27-22(31)15-32-24-29-28-23(30(24)21-13-11-20(26)12-14-21)18-7-9-19(10-8-18)25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,27,31)/t17-/m1/s1
InChIKeyYBHQISUAZPSWAE-QGZVFWFLSA-N
XLogP6.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2113733
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
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-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
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
1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 4233552
1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6066974

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 2114256) is 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is YBHQISUAZPSWAE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-16(2)17(3)27-22(31)15-32-24-29-28-23(30(24)21-13-11-20(26)12-14-21)18-7-9-19(10-8-18)25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,27,31)/t17-/m1/s1.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 471.07 g/mol, XLogP of 6.14, 7 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-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 2114256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).