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

C17H22N4O2S — CID 3992086

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(13-7-4-3-5-8-13)19-20-17(21)24-12-15(22)18-11-14-9-6-10-23-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)
InChIKeyKULFDXAVUDMCSP-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.35
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3992086) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3992086
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(13-7-4-3-5-8-13)19-20-17(21)24-12-15(22)18-11-14-9-6-10-23-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)
InChIKeyKULFDXAVUDMCSP-UHFFFAOYSA-N
XLogP2.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168429
1-Morpholin-4-yl-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 945052
N-((tetrahydrofuran-2-yl)methyl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 4571574
2-[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644482
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
[5-Benzyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid ethyl ester
CID 651935
N-Cyclopropyl-2-[5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654526
N-tert-Butyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 656035

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3992086) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KULFDXAVUDMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-21-16(13-7-4-3-5-8-13)19-20-17(21)24-12-15(22)18-11-14-9-6-10-23-14/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).