5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole

C11H15N3OS — CID 70384231

IUPAC5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(SCc2ccco2)n[nH]1
InChIInChI=1S/C11H15N3OS/c1-2-3-6-10-12-11(14-13-10)16-8-9-5-4-7-15-9/h4-5,7H,2-3,6,8H2,1H3,(H,12,13,14)
InChIKeyGQLPKAFGLRGKCK-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.03
Rot. Bonds6

About 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole

5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 70384231) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID70384231
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(SCc2ccco2)n[nH]1
InChIInChI=1S/C11H15N3OS/c1-2-3-6-10-12-11(14-13-10)16-8-9-5-4-7-15-9/h4-5,7H,2-3,6,8H2,1H3,(H,12,13,14)
InChIKeyGQLPKAFGLRGKCK-UHFFFAOYSA-N
XLogP3.03
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 70384231) is 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole is CCCCc1nc(SCc2ccco2)n[nH]1.
What is the InChIKey of 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is GQLPKAFGLRGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-2-3-6-10-12-11(14-13-10)16-8-9-5-4-7-15-9/h4-5,7H,2-3,6,8H2,1H3,(H,12,13,14).
What are the key properties of 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 237.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 70384231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).