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

C16H17F3N4OS — CID 42886339

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C16H17F3N4OS/c1-22-14(16(17,18)19)20-21-15(22)25-12(11-7-3-2-4-8-11)13(24)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyTZQXLADJPQTRRW-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.29
Rot. Bonds4

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 42886339) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID42886339
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C16H17F3N4OS/c1-22-14(16(17,18)19)20-21-15(22)25-12(11-7-3-2-4-8-11)13(24)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyTZQXLADJPQTRRW-UHFFFAOYSA-N
XLogP3.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24559266
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41133704
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
3-methyl-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46661639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 42886339) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is Cn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is TZQXLADJPQTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-22-14(16(17,18)19)20-21-15(22)25-12(11-7-3-2-4-8-11)13(24)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 370.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42886339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).