1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine

C12H20F2N4S — CID 99790160

IUPAC1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCCCC2)nnc1C(F)F
InChIInChI=1S/C12H20F2N4S/c1-17-11(10(13)14)15-16-12(17)19-9-5-8-18-6-3-2-4-7-18/h10H,2-9H2,1H3
InChIKeyXIXBRUPZXKOBHR-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.72
Rot. Bonds6

About 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine

1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine (PubChem CID 99790160) has the molecular formula C12H20F2N4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine
PubChem CID99790160
Molecular FormulaC12H20F2N4S
Molecular Weight290.38 g/mol
Exact Mass290.14
IUPAC Name1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCCCC2)nnc1C(F)F
InChIInChI=1S/C12H20F2N4S/c1-17-11(10(13)14)15-16-12(17)19-9-5-8-18-6-3-2-4-7-18/h10H,2-9H2,1H3
InChIKeyXIXBRUPZXKOBHR-UHFFFAOYSA-N
XLogP2.72
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine?
The IUPAC name of 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine (CID 99790160) is 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine.
What is the SMILES notation for 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine?
The canonical SMILES for 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine is Cn1c(SCCCN2CCCCC2)nnc1C(F)F.
What is the InChIKey of 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine?
The InChIKey is XIXBRUPZXKOBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4S/c1-17-11(10(13)14)15-16-12(17)19-9-5-8-18-6-3-2-4-7-18/h10H,2-9H2,1H3.
What are the key properties of 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine?
1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine has a molecular weight of 290.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperidine is sourced from PubChem (CID 99790160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).