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

C18H18N4OS2 — CID 2605165

IUPAC2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1
InChIInChI=1S/C18H18N4OS2/c23-16(21-10-4-5-11-21)13-25-18-20-19-17(15-9-6-12-24-15)22(18)14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyXMEGRSLAYKPQQY-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.71
Rot. Bonds5

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

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2605165) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2605165
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1
InChIInChI=1S/C18H18N4OS2/c23-16(21-10-4-5-11-21)13-25-18-20-19-17(15-9-6-12-24-15)22(18)14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyXMEGRSLAYKPQQY-UHFFFAOYSA-N
XLogP3.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2082573
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2430859
N-(4-acetamidophenyl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7295379
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
1-Pyrrolidin-1-yl-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190321
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(3-CL-4-F-PH)acetamide
CID 1045792
2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 2046148
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-CL-PH)acetamide
CID 1339987
3-(Difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 829880
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
2-[[4-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 974211
5-({[5-benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(2-thienyl)-1,2,4-oxadiazole
CID 1249303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2605165) is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XMEGRSLAYKPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c23-16(21-10-4-5-11-21)13-25-18-20-19-17(15-9-6-12-24-15)22(18)14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 370.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2605165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).