5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole

C6H13N3S — CID 154418217

IUPAC5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole
SMILESCCC(C)SC1CN=NN1
InChIInChI=1S/C6H13N3S/c1-3-5(2)10-6-4-7-9-8-6/h5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyXHOBMXZVUBXVFF-UHFFFAOYSA-N
MW159.26 g/mol
LogP1.81
Rot. Bonds3

About 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole

5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole (PubChem CID 154418217) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole
PubChem CID154418217
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole
SMILESCCC(C)SC1CN=NN1
InChIInChI=1S/C6H13N3S/c1-3-5(2)10-6-4-7-9-8-6/h5-6H,3-4H2,1-2H3,(H,7,8)
InChIKeyXHOBMXZVUBXVFF-UHFFFAOYSA-N
XLogP1.81
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-butan-2-ylsulfanyl-N-ethylcyclooctan-1-amine
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(2R)-2-propan-2-ylsulfanylbutane
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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole?
The IUPAC name of 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole (CID 154418217) is 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole.
What is the SMILES notation for 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole?
The canonical SMILES for 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole is CCC(C)SC1CN=NN1.
What is the InChIKey of 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole?
The InChIKey is XHOBMXZVUBXVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-3-5(2)10-6-4-7-9-8-6/h5-6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole?
5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole has a molecular weight of 159.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-4,5-dihydro-1H-triazole is sourced from PubChem (CID 154418217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).