4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

C10H8N4S — CID 86687893

IUPAC4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESC#CCSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C10H8N4S/c1-2-7-15-10-12-9(13-14-10)8-3-5-11-6-4-8/h1,3-6H,7H2,(H,12,13,14)
InChIKeyVCTYYLMZHXCEAY-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.59
Rot. Bonds3

About 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (PubChem CID 86687893) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.

Molecular Properties

Compound Name4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
PubChem CID86687893
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESC#CCSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C10H8N4S/c1-2-7-15-10-12-9(13-14-10)8-3-5-11-6-4-8/h1,3-6H,7H2,(H,12,13,14)
InChIKeyVCTYYLMZHXCEAY-UHFFFAOYSA-N
XLogP1.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The IUPAC name of 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (CID 86687893) is 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.
What is the SMILES notation for 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The canonical SMILES for 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is C#CCSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The InChIKey is VCTYYLMZHXCEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c1-2-7-15-10-12-9(13-14-10)8-3-5-11-6-4-8/h1,3-6H,7H2,(H,12,13,14).
What are the key properties of 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine has a molecular weight of 216.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is sourced from PubChem (CID 86687893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).