3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

C12H24N4OS — CID 114228939

IUPAC3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1ncnn1C)C(C)(C)OC
InChIInChI=1S/C12H24N4OS/c1-6-7-13-10(12(2,3)17-5)8-18-11-14-9-15-16(11)4/h9-10,13H,6-8H2,1-5H3
InChIKeyBHCWJKBIFKUWLT-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.70
Rot. Bonds8

About 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (PubChem CID 114228939) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
PubChem CID114228939
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1ncnn1C)C(C)(C)OC
InChIInChI=1S/C12H24N4OS/c1-6-7-13-10(12(2,3)17-5)8-18-11-14-9-15-16(11)4/h9-10,13H,6-8H2,1-5H3
InChIKeyBHCWJKBIFKUWLT-UHFFFAOYSA-N
XLogP1.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 104603907
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 104603895
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
CID 104604645
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
3-ethoxy-3-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)-N-propylpentan-2-amine
CID 116760277
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (CID 114228939) is 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is CCCNC(CSc1ncnn1C)C(C)(C)OC.
What is the InChIKey of 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The InChIKey is BHCWJKBIFKUWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-6-7-13-10(12(2,3)17-5)8-18-11-14-9-15-16(11)4/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine has a molecular weight of 272.42 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 114228939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).