3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C11H14N4S — CID 52566711

IUPAC3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCC(C)n1cnnc1SCc1cccnc1
InChIInChI=1S/C11H14N4S/c1-9(2)15-8-13-14-11(15)16-7-10-4-3-5-12-6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyBWTNIYLZAVWIRJ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.55
Rot. Bonds4

About 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 52566711) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID52566711
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCC(C)n1cnnc1SCc1cccnc1
InChIInChI=1S/C11H14N4S/c1-9(2)15-8-13-14-11(15)16-7-10-4-3-5-12-6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyBWTNIYLZAVWIRJ-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 52566711) is 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is CC(C)n1cnnc1SCc1cccnc1.
What is the InChIKey of 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is BWTNIYLZAVWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-9(2)15-8-13-14-11(15)16-7-10-4-3-5-12-6-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 234.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 52566711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).