2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C33H40N4OS — CID 2417780

IUPAC2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40N4OS/c1-21(2)26-13-11-14-27(22(3)4)30(26)34-29(38)20-39-32-36-35-31(37(32)28-15-10-9-12-23(28)5)24-16-18-25(19-17-24)33(6,7)8/h9-19,21-22H,20H2,1-8H3,(H,34,38)
InChIKeyVVNSMFILQIYSQA-UHFFFAOYSA-N
MW540.78 g/mol
LogP8.52
Rot. Bonds8

About 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 2417780) has the molecular formula C33H40N4OS and a molecular weight of 540.78 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID2417780
Molecular FormulaC33H40N4OS
Molecular Weight540.78 g/mol
Exact Mass540.29
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40N4OS/c1-21(2)26-13-11-14-27(22(3)4)30(26)34-29(38)20-39-32-36-35-31(37(32)28-15-10-9-12-23(28)5)24-16-18-25(19-17-24)33(6,7)8/h9-19,21-22H,20H2,1-8H3,(H,34,38)
InChIKeyVVNSMFILQIYSQA-UHFFFAOYSA-N
XLogP8.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990053
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7459633
2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4540672
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7876526
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18282951
2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071553
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112770626
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 2417780) is 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is Cc1ccccc1-n1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is VVNSMFILQIYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4OS/c1-21(2)26-13-11-14-27(22(3)4)30(26)34-29(38)20-39-32-36-35-31(37(32)28-15-10-9-12-23(28)5)24-16-18-25(19-17-24)33(6,7)8/h9-19,21-22H,20H2,1-8H3,(H,34,38).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 540.78 g/mol, XLogP of 8.52, 8 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-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 2417780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).