4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

C19H19FN4S2 — CID 26031682

IUPAC4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCc3sccc3C2)c(=S)n1C1CC1
InChIInChI=1S/C19H19FN4S2/c20-16-4-2-1-3-15(16)18-21-23(19(25)24(18)14-5-6-14)12-22-9-7-17-13(11-22)8-10-26-17/h1-4,8,10,14H,5-7,9,11-12H2
InChIKeyXDQCRPHLBLYRAX-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.63
Rot. Bonds4

About 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 26031682) has the molecular formula C19H19FN4S2 and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID26031682
Molecular FormulaC19H19FN4S2
Molecular Weight386.52 g/mol
Exact Mass386.10
IUPAC Name4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCc3sccc3C2)c(=S)n1C1CC1
InChIInChI=1S/C19H19FN4S2/c20-16-4-2-1-3-15(16)18-21-23(19(25)24(18)14-5-6-14)12-22-9-7-17-13(11-22)8-10-26-17/h1-4,8,10,14H,5-7,9,11-12H2
InChIKeyXDQCRPHLBLYRAX-UHFFFAOYSA-N
XLogP4.63
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (CID 26031682) is 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is Fc1ccccc1-c1nn(CN2CCc3sccc3C2)c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is XDQCRPHLBLYRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S2/c20-16-4-2-1-3-15(16)18-21-23(19(25)24(18)14-5-6-14)12-22-9-7-17-13(11-22)8-10-26-17/h1-4,8,10,14H,5-7,9,11-12H2.
What are the key properties of 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 386.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 26031682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).