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

C18H24N4OS — CID 3180953

IUPAC2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-2-3-13-22-17(15-9-5-4-6-10-15)19-20-18(22)24-14-16(23)21-11-7-8-12-21/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyLYWIRJRBDNCVLV-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.46
Rot. Bonds7

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

2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3180953) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3180953
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-2-3-13-22-17(15-9-5-4-6-10-15)19-20-18(22)24-14-16(23)21-11-7-8-12-21/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyLYWIRJRBDNCVLV-UHFFFAOYSA-N
XLogP3.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
5-[[(1-Cyclohexyl-5-tetrazolyl)thio]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2927070
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 3180953) is 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is CCCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LYWIRJRBDNCVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-3-13-22-17(15-9-5-4-6-10-15)19-20-18(22)24-14-16(23)21-11-7-8-12-21/h4-6,9-10H,2-3,7-8,11-14H2,1H3.
What are the key properties of 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 344.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).