2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C19H24N4O2S — CID 3180955

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1CC1CCCO1)N1CCCC1
InChIInChI=1S/C19H24N4O2S/c24-17(22-10-4-5-11-22)14-26-19-21-20-18(15-7-2-1-3-8-15)23(19)13-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-14H2
InChIKeyCJENMWWWMPDSDU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.84
Rot. Bonds6

About 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3180955) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3180955
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1CC1CCCO1)N1CCCC1
InChIInChI=1S/C19H24N4O2S/c24-17(22-10-4-5-11-22)14-26-19-21-20-18(15-7-2-1-3-8-15)23(19)13-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-14H2
InChIKeyCJENMWWWMPDSDU-UHFFFAOYSA-N
XLogP2.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
1-Morpholin-4-yl-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 945052
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
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-dimethyl-acetamide
CID 651434
[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
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
2-(4-Butyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3180953
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4826893

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 3180955) is 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1CC1CCCO1)N1CCCC1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CJENMWWWMPDSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-17(22-10-4-5-11-22)14-26-19-21-20-18(15-7-2-1-3-8-15)23(19)13-16-9-6-12-25-16/h1-3,7-8,16H,4-6,9-14H2.
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 372.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).