[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol

C8H8ClN3OS — CID 130640016

IUPAC[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nncn1Cc1ccsc1Cl
InChIInChI=1S/C8H8ClN3OS/c9-8-6(1-2-14-8)3-12-5-10-11-7(12)4-13/h1-2,5,13H,3-4H2
InChIKeyISIMVXKIVGPUEI-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.53
Rot. Bonds3

About [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol

[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 130640016) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID130640016
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1nncn1Cc1ccsc1Cl
InChIInChI=1S/C8H8ClN3OS/c9-8-6(1-2-14-8)3-12-5-10-11-7(12)4-13/h1-2,5,13H,3-4H2
InChIKeyISIMVXKIVGPUEI-UHFFFAOYSA-N
XLogP1.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol (CID 130640016) is [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol is OCc1nncn1Cc1ccsc1Cl.
What is the InChIKey of [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is ISIMVXKIVGPUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c9-8-6(1-2-14-8)3-12-5-10-11-7(12)4-13/h1-2,5,13H,3-4H2.
What are the key properties of [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol?
[4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 229.69 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorothiophen-3-yl)methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 130640016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).