3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H24N4OS — CID 55128900

IUPAC3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C
InChIInChI=1S/C13H24N4OS/c1-5-9(14)10(13(2,3)4)19-12-16-15-11(18)17(12)8-6-7-8/h8-10H,5-7,14H2,1-4H3,(H,15,18)
InChIKeyFZYJAKUIKCAAJQ-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.15
Rot. Bonds5

About 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 55128900) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID55128900
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C
InChIInChI=1S/C13H24N4OS/c1-5-9(14)10(13(2,3)4)19-12-16-15-11(18)17(12)8-6-7-8/h8-10H,5-7,14H2,1-4H3,(H,15,18)
InChIKeyFZYJAKUIKCAAJQ-UHFFFAOYSA-N
XLogP2.15
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 55128900) is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C.
What is the InChIKey of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is FZYJAKUIKCAAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-5-9(14)10(13(2,3)4)19-12-16-15-11(18)17(12)8-6-7-8/h8-10H,5-7,14H2,1-4H3,(H,15,18).
What are the key properties of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).