3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C12H20N6S — CID 71995483

IUPAC3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2nccn2CC)n1N
InChIInChI=1S/C12H20N6S/c1-3-5-6-10-15-16-12(18(10)13)19-9-11-14-7-8-17(11)4-2/h7-8H,3-6,9,13H2,1-2H3
InChIKeyZIIGCKQZISTSDJ-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.84
Rot. Bonds7

About 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 71995483) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID71995483
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2nccn2CC)n1N
InChIInChI=1S/C12H20N6S/c1-3-5-6-10-15-16-12(18(10)13)19-9-11-14-7-8-17(11)4-2/h7-8H,3-6,9,13H2,1-2H3
InChIKeyZIIGCKQZISTSDJ-UHFFFAOYSA-N
XLogP1.84
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 71995483) is 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCc1nnc(SCc2nccn2CC)n1N.
What is the InChIKey of 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ZIIGCKQZISTSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-3-5-6-10-15-16-12(18(10)13)19-9-11-14-7-8-17(11)4-2/h7-8H,3-6,9,13H2,1-2H3.
What are the key properties of 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 280.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 71995483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).