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

C25H29N5O2S — CID 42984857

IUPAC2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-25(2,3)19-11-9-18(10-12-19)22-28-29-24(30(22)15-17-7-5-4-6-8-17)33-16-21(31)27-23(32)26-20-13-14-20/h4-12,20H,13-16H2,1-3H3,(H2,26,27,31,32)
InChIKeyIQLOHOUDZWNORV-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.37
Rot. Bonds7

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

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 42984857) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
PubChem CID42984857
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-25(2,3)19-11-9-18(10-12-19)22-28-29-24(30(22)15-17-7-5-4-6-8-17)33-16-21(31)27-23(32)26-20-13-14-20/h4-12,20H,13-16H2,1-3H3,(H2,26,27,31,32)
InChIKeyIQLOHOUDZWNORV-UHFFFAOYSA-N
XLogP4.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
CID 1313681
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24666425
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2578150
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4677128
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7869592
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 51140495

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (CID 42984857) is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The InChIKey is IQLOHOUDZWNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2,3)19-11-9-18(10-12-19)22-28-29-24(30(22)15-17-7-5-4-6-8-17)33-16-21(31)27-23(32)26-20-13-14-20/h4-12,20H,13-16H2,1-3H3,(H2,26,27,31,32).
What are the key properties of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 42984857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).