N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H26ClN5O3S — CID 2417219

IUPACN-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26ClN5O3S/c1-27(2,3)30-25(35)29-23(34)17-37-26-32-31-24(18-9-11-19(28)12-10-18)33(26)20-13-15-22(16-14-20)36-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H2,29,30,34,35)
InChIKeySUMHKXJVYBIBOJ-UHFFFAOYSA-N
MW536.06 g/mol
LogP6.10
Rot. Bonds7

About N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2417219) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2417219
Molecular FormulaC27H26ClN5O3S
Molecular Weight536.06 g/mol
Exact Mass535.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26ClN5O3S/c1-27(2,3)30-25(35)29-23(34)17-37-26-32-31-24(18-9-11-19(28)12-10-18)33(26)20-13-15-22(16-14-20)36-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H2,29,30,34,35)
InChIKeySUMHKXJVYBIBOJ-UHFFFAOYSA-N
XLogP6.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782224
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6868577
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
N-(tert-butylcarbamoyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2420013
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990053
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4879261

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2417219) is N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SUMHKXJVYBIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c1-27(2,3)30-25(35)29-23(34)17-37-26-32-31-24(18-9-11-19(28)12-10-18)33(26)20-13-15-22(16-14-20)36-21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H2,29,30,34,35).
What are the key properties of N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 536.06 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2417219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).