[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone

C18H16F2N4OS — CID 171143186

IUPAC[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC(F)(F)CC1c1nncn1Cc1ccccc1
InChIInChI=1S/C18H16F2N4OS/c19-18(20)8-15(24(11-18)17(25)14-6-7-26-10-14)16-22-21-12-23(16)9-13-4-2-1-3-5-13/h1-7,10,12,15H,8-9,11H2
InChIKeyLCZJUMTVNAZHPP-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.61
Rot. Bonds4

About [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone

[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 171143186) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID171143186
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC(F)(F)CC1c1nncn1Cc1ccccc1
InChIInChI=1S/C18H16F2N4OS/c19-18(20)8-15(24(11-18)17(25)14-6-7-26-10-14)16-22-21-12-23(16)9-13-4-2-1-3-5-13/h1-7,10,12,15H,8-9,11H2
InChIKeyLCZJUMTVNAZHPP-UHFFFAOYSA-N
XLogP3.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 171143186) is [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC(F)(F)CC1c1nncn1Cc1ccccc1.
What is the InChIKey of [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is LCZJUMTVNAZHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c19-18(20)8-15(24(11-18)17(25)14-6-7-26-10-14)16-22-21-12-23(16)9-13-4-2-1-3-5-13/h1-7,10,12,15H,8-9,11H2.
What are the key properties of [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone?
[2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 374.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzyl-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 171143186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).