1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone

C19H21FN4OS — CID 23138802

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ncn[nH]2)C1
InChIInChI=1S/C19H21FN4OS/c20-15-4-2-1-3-14(15)18(19(25)12-5-6-12)24-8-7-16(26)13(10-24)9-17-21-11-22-23-17/h1-4,9,11-12,16,18,26H,5-8,10H2,(H,21,22,23)/b13-9+
InChIKeyKKRCCGKJQAPAPY-UKTHLTGXSA-N
MW372.47 g/mol
LogP3.05
Rot. Bonds5

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone (PubChem CID 23138802) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
PubChem CID23138802
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ncn[nH]2)C1
InChIInChI=1S/C19H21FN4OS/c20-15-4-2-1-3-14(15)18(19(25)12-5-6-12)24-8-7-16(26)13(10-24)9-17-21-11-22-23-17/h1-4,9,11-12,16,18,26H,5-8,10H2,(H,21,22,23)/b13-9+
InChIKeyKKRCCGKJQAPAPY-UKTHLTGXSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone (CID 23138802) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone is O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ncn[nH]2)C1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone?
The InChIKey is KKRCCGKJQAPAPY-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H21FN4OS/c20-15-4-2-1-3-14(15)18(19(25)12-5-6-12)24-8-7-16(26)13(10-24)9-17-21-11-22-23-17/h1-4,9,11-12,16,18,26H,5-8,10H2,(H,21,22,23)/b13-9+.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 23138802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).