[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol

C13H16ClN3O3 — CID 82197279

IUPAC[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H16ClN3O3/c1-4-10-9(7-18)15-16-17(10)11-6-12(19-2)8(14)5-13(11)20-3/h5-6,18H,4,7H2,1-3H3
InChIKeyWHAIJJHBOFWYON-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.99
Rot. Bonds5

About [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol

[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol (PubChem CID 82197279) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
PubChem CID82197279
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C13H16ClN3O3/c1-4-10-9(7-18)15-16-17(10)11-6-12(19-2)8(14)5-13(11)20-3/h5-6,18H,4,7H2,1-3H3
InChIKeyWHAIJJHBOFWYON-UHFFFAOYSA-N
XLogP1.99
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propyltriazol-4-yl]methanol
CID 82197565
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197582
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82197569
[1-(2,4-dimethoxyphenyl)-5-propyltriazol-4-yl]methanol
CID 82197872
4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole
CID 56769536
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
[1-(2,4-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197909
[5-ethyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 56686714
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]ethanamine
CID 82227998
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62737936
N-[[1-(5-chloro-2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736289
2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine
CID 82197289

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol?
The IUPAC name of [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol (CID 82197279) is [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol?
The canonical SMILES for [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol is CCc1c(CO)nnn1-c1cc(OC)c(Cl)cc1OC.
What is the InChIKey of [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol?
The InChIKey is WHAIJJHBOFWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-4-10-9(7-18)15-16-17(10)11-6-12(19-2)8(14)5-13(11)20-3/h5-6,18H,4,7H2,1-3H3.
What are the key properties of [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol?
[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol has a molecular weight of 297.74 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol is sourced from PubChem (CID 82197279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).