[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol

C9H8ClN3O — CID 79600353

IUPAC[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-11-8(5-14)12-13-9/h1-4,14H,5H2,(H,11,12,13)
InChIKeyKCTOCBOJGCKBTB-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.62
Rot. Bonds2

About [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol

[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 79600353) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
PubChem CID79600353
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-11-8(5-14)12-13-9/h1-4,14H,5H2,(H,11,12,13)
InChIKeyKCTOCBOJGCKBTB-UHFFFAOYSA-N
XLogP1.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol (CID 79600353) is [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol is OCc1nc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is KCTOCBOJGCKBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-11-8(5-14)12-13-9/h1-4,14H,5H2,(H,11,12,13).
What are the key properties of [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol?
[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 209.64 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 79600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).