N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H24N4OS — CID 650636

IUPACN-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-13-19-20-16(23-12-15(22)18-17(2,3)4)21(13)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H,18,22)
InChIKeyCDHJQPHWZAIRGU-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.84
Rot. Bonds6

About N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650636) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650636
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-13-19-20-16(23-12-15(22)18-17(2,3)4)21(13)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H,18,22)
InChIKeyCDHJQPHWZAIRGU-UHFFFAOYSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650636) is N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CDHJQPHWZAIRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13-19-20-16(23-12-15(22)18-17(2,3)4)21(13)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H,18,22).
What are the key properties of N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 332.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).