4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C19H25FN4OS — CID 2357253

IUPAC4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCOCC2)c(=S)n1C1CCCCC1
InChIInChI=1S/C19H25FN4OS/c20-17-9-5-4-8-16(17)18-21-23(14-22-10-12-25-13-11-22)19(26)24(18)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyMGUKDJQIPNMPNH-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.02
Rot. Bonds4

About 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2357253) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2357253
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCOCC2)c(=S)n1C1CCCCC1
InChIInChI=1S/C19H25FN4OS/c20-17-9-5-4-8-16(17)18-21-23(14-22-10-12-25-13-11-22)19(26)24(18)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyMGUKDJQIPNMPNH-UHFFFAOYSA-N
XLogP4.02
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.02
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-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 2357253) is 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Fc1ccccc1-c1nn(CN2CCOCC2)c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is MGUKDJQIPNMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS/c20-17-9-5-4-8-16(17)18-21-23(14-22-10-12-25-13-11-22)19(26)24(18)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2.
What are the key properties of 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 376.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).