1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol

C13H14N4OS2 — CID 3656368

IUPAC1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol
SMILESCSC(n1nnc2ccccc21)C(C)(O)c1nccs1
InChIInChI=1S/C13H14N4OS2/c1-13(18,11-14-7-8-20-11)12(19-2)17-10-6-4-3-5-9(10)15-16-17/h3-8,12,18H,1-2H3
InChIKeyIYJUVZJBFGTCSN-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.66
Rot. Bonds4

About 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol

1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol (PubChem CID 3656368) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol
PubChem CID3656368
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol
SMILESCSC(n1nnc2ccccc21)C(C)(O)c1nccs1
InChIInChI=1S/C13H14N4OS2/c1-13(18,11-14-7-8-20-11)12(19-2)17-10-6-4-3-5-9(10)15-16-17/h3-8,12,18H,1-2H3
InChIKeyIYJUVZJBFGTCSN-UHFFFAOYSA-N
XLogP2.66
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol (CID 3656368) is 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol is CSC(n1nnc2ccccc21)C(C)(O)c1nccs1.
What is the InChIKey of 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol?
The InChIKey is IYJUVZJBFGTCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-13(18,11-14-7-8-20-11)12(19-2)17-10-6-4-3-5-9(10)15-16-17/h3-8,12,18H,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol?
1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol has a molecular weight of 306.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol is sourced from PubChem (CID 3656368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).