3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol

C12H24N4OS — CID 106160760

IUPAC3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1ncnn1CC(C)C
InChIInChI=1S/C12H24N4OS/c1-9(2)6-16-12(14-8-15-16)5-13-10(3)11(7-17)18-4/h8-11,13,17H,5-7H2,1-4H3
InChIKeyMYMQLHCGYPGZRS-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.14
Rot. Bonds8

About 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol

3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160760) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160760
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1ncnn1CC(C)C
InChIInChI=1S/C12H24N4OS/c1-9(2)6-16-12(14-8-15-16)5-13-10(3)11(7-17)18-4/h8-11,13,17H,5-7H2,1-4H3
InChIKeyMYMQLHCGYPGZRS-UHFFFAOYSA-N
XLogP1.14
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol (CID 106160760) is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1ncnn1CC(C)C.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MYMQLHCGYPGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-9(2)6-16-12(14-8-15-16)5-13-10(3)11(7-17)18-4/h8-11,13,17H,5-7H2,1-4H3.
What are the key properties of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol?
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 272.42 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).