N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C17H22N4O3S — CID 51141535

IUPACN-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C17H22N4O3S/c1-2-20(13-7-4-3-5-8-13)15(22)12-25-17-19-18-16(23)21(17)11-14-9-6-10-24-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,23)
InChIKeyDPTAHNIGUQLLON-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.90
Rot. Bonds7

About N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 51141535) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID51141535
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C17H22N4O3S/c1-2-20(13-7-4-3-5-8-13)15(22)12-25-17-19-18-16(23)21(17)11-14-9-6-10-24-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,23)
InChIKeyDPTAHNIGUQLLON-UHFFFAOYSA-N
XLogP1.90
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 51141535) is N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCN(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is DPTAHNIGUQLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-20(13-7-4-3-5-8-13)15(22)12-25-17-19-18-16(23)21(17)11-14-9-6-10-24-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,23).
What are the key properties of N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 362.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 51141535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).