3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole

C13H16ClN3O2 — CID 83968202

IUPAC3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(CCl)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C13H16ClN3O2/c1-4-12-15-16-13(8-14)17(12)10-7-9(18-2)5-6-11(10)19-3/h5-7H,4,8H2,1-3H3
InChIKeyZMMXMMCHKGJWQT-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.59
Rot. Bonds5

About 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole

3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole (PubChem CID 83968202) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
PubChem CID83968202
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(CCl)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C13H16ClN3O2/c1-4-12-15-16-13(8-14)17(12)10-7-9(18-2)5-6-11(10)19-3/h5-7H,4,8H2,1-3H3
InChIKeyZMMXMMCHKGJWQT-UHFFFAOYSA-N
XLogP2.59
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-1-(2,5-dimethoxyphenyl)tetrazole
CID 43134747
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968020
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
3-chloro-4-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyl-1,2,4-triazole
CID 63384620
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one
CID 82420697
[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 66523707
1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967981
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole (CID 83968202) is 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole is CCc1nnc(CCl)n1-c1cc(OC)ccc1OC.
What is the InChIKey of 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole?
The InChIKey is ZMMXMMCHKGJWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-4-12-15-16-13(8-14)17(12)10-7-9(18-2)5-6-11(10)19-3/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole?
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole has a molecular weight of 281.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole is sourced from PubChem (CID 83968202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).