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

C11H22N4OS — CID 62898077

IUPAC3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)C(C)(C)C
InChIInChI=1S/C11H22N4OS/c1-6-7(12)8(11(2,3)4)17-10-14-13-9(16)15(10)5/h7-8H,6,12H2,1-5H3,(H,13,16)
InChIKeyBYKPSLQYWQXXNU-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.35
Rot. Bonds4

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

3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898077) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898077
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)C(C)(C)C
InChIInChI=1S/C11H22N4OS/c1-6-7(12)8(11(2,3)4)17-10-14-13-9(16)15(10)5/h7-8H,6,12H2,1-5H3,(H,13,16)
InChIKeyBYKPSLQYWQXXNU-UHFFFAOYSA-N
XLogP1.35
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898440
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898443
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 65012355
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64632173
3-(4-aminoheptan-3-ylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 64633132

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898077) is 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C)C(C)(C)C.
What is the InChIKey of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BYKPSLQYWQXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-6-7(12)8(11(2,3)4)17-10-14-13-9(16)15(10)5/h7-8H,6,12H2,1-5H3,(H,13,16).
What are the key properties of 3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.39 g/mol, XLogP of 1.35, 4 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).