1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole

C9H13N3S — CID 87394424

IUPAC1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1ncnn1CCCC
InChIInChI=1S/C9H13N3S/c1-3-5-6-12-9(10-8-11-12)13-7-4-2/h2,8H,3,5-7H2,1H3
InChIKeyWSBFLOBHKFVYQZ-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.80
Rot. Bonds5

About 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole

1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole (PubChem CID 87394424) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole
PubChem CID87394424
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole
SMILESC#CCSc1ncnn1CCCC
InChIInChI=1S/C9H13N3S/c1-3-5-6-12-9(10-8-11-12)13-7-4-2/h2,8H,3,5-7H2,1H3
InChIKeyWSBFLOBHKFVYQZ-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.80
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 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole (CID 87394424) is 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole is C#CCSc1ncnn1CCCC.
What is the InChIKey of 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole?
The InChIKey is WSBFLOBHKFVYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-3-5-6-12-9(10-8-11-12)13-7-4-2/h2,8H,3,5-7H2,1H3.
What are the key properties of 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole?
1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole has a molecular weight of 195.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-prop-2-ynylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 87394424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).