3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H22N4OS — CID 64634515

IUPAC3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4OS/c1-5-6-15-9(16)13-14-10(15)17-7-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,13,16)
InChIKeyCQGPJMWMKQCCTF-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.45
Rot. Bonds5

About 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 64634515) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID64634515
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4OS/c1-5-6-15-9(16)13-14-10(15)17-7-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,13,16)
InChIKeyCQGPJMWMKQCCTF-UHFFFAOYSA-N
XLogP1.45
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
2,2-dimethyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 79630616
3-[2-amino-2-(2,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632732
3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64633722
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632342
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 65443398

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 64634515) is 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(N)C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CQGPJMWMKQCCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-5-6-15-9(16)13-14-10(15)17-7-8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,13,16).
What are the key properties of 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).