[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol

C6H5ClN4OS — CID 80692914

IUPAC[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(-n2cncn2)nc1Cl
InChIInChI=1S/C6H5ClN4OS/c7-5-4(1-12)13-6(10-5)11-3-8-2-9-11/h2-3,12H,1H2
InChIKeyJGCYEXOYHPGAJT-UHFFFAOYSA-N
MW216.65 g/mol
LogP0.87
Rot. Bonds2

About [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol

[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol (PubChem CID 80692914) has the molecular formula C6H5ClN4OS and a molecular weight of 216.65 g/mol. Its IUPAC name is [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
PubChem CID80692914
Molecular FormulaC6H5ClN4OS
Molecular Weight216.65 g/mol
Exact Mass215.99
IUPAC Name[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(-n2cncn2)nc1Cl
InChIInChI=1S/C6H5ClN4OS/c7-5-4(1-12)13-6(10-5)11-3-8-2-9-11/h2-3,12H,1H2
InChIKeyJGCYEXOYHPGAJT-UHFFFAOYSA-N
XLogP0.87
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol (CID 80692914) is [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol is OCc1sc(-n2cncn2)nc1Cl.
What is the InChIKey of [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol?
The InChIKey is JGCYEXOYHPGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4OS/c7-5-4(1-12)13-6(10-5)11-3-8-2-9-11/h2-3,12H,1H2.
What are the key properties of [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol?
[4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol has a molecular weight of 216.65 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 80692914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).