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

C8H14N4S — CID 104603698

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine
SMILESCn1ncnc1SC1CCCNC1
InChIInChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-7-3-2-4-9-5-7/h6-7,9H,2-5H2,1H3
InChIKeyUWZVYOTXJJFKTO-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.66
Rot. Bonds2

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

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine (PubChem CID 104603698) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine
PubChem CID104603698
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine
SMILESCn1ncnc1SC1CCCNC1
InChIInChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-7-3-2-4-9-5-7/h6-7,9H,2-5H2,1H3
InChIKeyUWZVYOTXJJFKTO-UHFFFAOYSA-N
XLogP0.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine (CID 104603698) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine is Cn1ncnc1SC1CCCNC1.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine?
The InChIKey is UWZVYOTXJJFKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-7-3-2-4-9-5-7/h6-7,9H,2-5H2,1H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine has a molecular weight of 198.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidine is sourced from PubChem (CID 104603698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).