3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole

C9H11N3S — CID 130660203

IUPAC3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC#CCSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H11N3S/c1-2-3-6-13-9-10-8(11-12-9)7-4-5-7/h7H,4-6H2,1H3,(H,10,11,12)
InChIKeyXEKYHEXEGQYDQY-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.80
Rot. Bonds3

About 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole

3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 130660203) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID130660203
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC#CCSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H11N3S/c1-2-3-6-13-9-10-8(11-12-9)7-4-5-7/h7H,4-6H2,1H3,(H,10,11,12)
InChIKeyXEKYHEXEGQYDQY-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole (CID 130660203) is 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole is CC#CCSc1n[nH]c(C2CC2)n1.
What is the InChIKey of 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is XEKYHEXEGQYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-2-3-6-13-9-10-8(11-12-9)7-4-5-7/h7H,4-6H2,1H3,(H,10,11,12).
What are the key properties of 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole?
3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 193.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 130660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).