4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

C14H15F3N4OS — CID 2744619

IUPAC4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncccc2C(F)(F)F)n1C1CCCCC1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)10-7-4-8-18-11(10)23-13-20-19-12(22)21(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,19,22)
InChIKeyHWMSWVJTHJLOTQ-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.64
Rot. Bonds3

About 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 2744619) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID2744619
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncccc2C(F)(F)F)n1C1CCCCC1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)10-7-4-8-18-11(10)23-13-20-19-12(22)21(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,19,22)
InChIKeyHWMSWVJTHJLOTQ-UHFFFAOYSA-N
XLogP3.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 2744619) is 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ncccc2C(F)(F)F)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HWMSWVJTHJLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-14(16,17)10-7-4-8-18-11(10)23-13-20-19-12(22)21(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,19,22).
What are the key properties of 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 344.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2744619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).