4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole

C8H11N3S — CID 130718828

IUPAC4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1nncn1C(C)C
InChIInChI=1S/C8H11N3S/c1-4-5-12-8-10-9-6-11(8)7(2)3/h1,6-7H,5H2,2-3H3
InChIKeyZXIJSTLYIPJESL-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.58
Rot. Bonds3

About 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole

4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole (PubChem CID 130718828) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
PubChem CID130718828
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1nncn1C(C)C
InChIInChI=1S/C8H11N3S/c1-4-5-12-8-10-9-6-11(8)7(2)3/h1,6-7H,5H2,2-3H3
InChIKeyZXIJSTLYIPJESL-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
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-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole (CID 130718828) is 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole is C#CCSc1nncn1C(C)C.
What is the InChIKey of 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole?
The InChIKey is ZXIJSTLYIPJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-4-5-12-8-10-9-6-11(8)7(2)3/h1,6-7H,5H2,2-3H3.
What are the key properties of 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole?
4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole has a molecular weight of 181.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 130718828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).