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

C17H19FN4OS — CID 7637238

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCCC1
InChIInChI=1S/C17H19FN4OS/c18-14-6-2-1-5-13(14)16-19-20-17(22(16)12-7-8-12)24-11-15(23)21-9-3-4-10-21/h1-2,5-6,12H,3-4,7-11H2
InChIKeyPQMJVGUKZXAUQV-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.13
Rot. Bonds5

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

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7637238) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7637238
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCCC1
InChIInChI=1S/C17H19FN4OS/c18-14-6-2-1-5-13(14)16-19-20-17(22(16)12-7-8-12)24-11-15(23)21-9-3-4-10-21/h1-2,5-6,12H,3-4,7-11H2
InChIKeyPQMJVGUKZXAUQV-UHFFFAOYSA-N
XLogP3.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7637238) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCCC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PQMJVGUKZXAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-14-6-2-1-5-13(14)16-19-20-17(22(16)12-7-8-12)24-11-15(23)21-9-3-4-10-21/h1-2,5-6,12H,3-4,7-11H2.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 346.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7637238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).