2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C20H26N4O2S — CID 3214990

IUPAC2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1
InChIInChI=1S/C20H26N4O2S/c1-2-14-6-3-4-8-17(14)21-18(25)13-27-20-23-22-19(15-9-10-15)24(20)12-16-7-5-11-26-16/h3-4,6,8,15-16H,2,5,7,9-13H2,1H3,(H,21,25)
InChIKeyAFYJPHYWEHRWKC-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.63
Rot. Bonds8

About 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 3214990) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
PubChem CID3214990
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1
InChIInChI=1S/C20H26N4O2S/c1-2-14-6-3-4-8-17(14)21-18(25)13-27-20-23-22-19(15-9-10-15)24(20)12-16-7-5-11-26-16/h3-4,6,8,15-16H,2,5,7,9-13H2,1H3,(H,21,25)
InChIKeyAFYJPHYWEHRWKC-UHFFFAOYSA-N
XLogP3.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 3214990) is 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The InChIKey is AFYJPHYWEHRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-2-14-6-3-4-8-17(14)21-18(25)13-27-20-23-22-19(15-9-10-15)24(20)12-16-7-5-11-26-16/h3-4,6,8,15-16H,2,5,7,9-13H2,1H3,(H,21,25).
What are the key properties of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 3214990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).