2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

C16H20N4OS — CID 1451132

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H20N4OS/c1-2-20-14(10-12-6-4-3-5-7-12)18-19-16(20)22-11-15(21)17-13-8-9-13/h3-7,13H,2,8-11H2,1H3,(H,17,21)
InChIKeyUQHUGDXZNWKIGF-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.26
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 1451132) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID1451132
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H20N4OS/c1-2-20-14(10-12-6-4-3-5-7-12)18-19-16(20)22-11-15(21)17-13-8-9-13/h3-7,13H,2,8-11H2,1H3,(H,17,21)
InChIKeyUQHUGDXZNWKIGF-UHFFFAOYSA-N
XLogP2.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
US10239870, Example 112
CID 121304598
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 644824

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (CID 1451132) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The InChIKey is UQHUGDXZNWKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-2-20-14(10-12-6-4-3-5-7-12)18-19-16(20)22-11-15(21)17-13-8-9-13/h3-7,13H,2,8-11H2,1H3,(H,17,21).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 316.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 1451132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).