2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol

C11H21N3OS — CID 66102924

IUPAC2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol
SMILESCC(C)Cn1ncnc1CSCC(C)CO
InChIInChI=1S/C11H21N3OS/c1-9(2)4-14-11(12-8-13-14)7-16-6-10(3)5-15/h8-10,15H,4-7H2,1-3H3
InChIKeyILTDOWAMVYRCNV-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.80
Rot. Bonds7

About 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol

2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol (PubChem CID 66102924) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol
PubChem CID66102924
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol
SMILESCC(C)Cn1ncnc1CSCC(C)CO
InChIInChI=1S/C11H21N3OS/c1-9(2)4-14-11(12-8-13-14)7-16-6-10(3)5-15/h8-10,15H,4-7H2,1-3H3
InChIKeyILTDOWAMVYRCNV-UHFFFAOYSA-N
XLogP1.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol (CID 66102924) is 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol is CC(C)Cn1ncnc1CSCC(C)CO.
What is the InChIKey of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol?
The InChIKey is ILTDOWAMVYRCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-9(2)4-14-11(12-8-13-14)7-16-6-10(3)5-15/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol?
2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol has a molecular weight of 243.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66102924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).