6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole

C17H15ClN6O — CID 23363139

IUPAC6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole
SMILESCCn1nnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21
InChIInChI=1S/C17H15ClN6O/c1-2-24-16-8-14(4-5-15(16)21-22-24)25-17-6-3-13(18)7-12(17)9-23-11-19-10-20-23/h3-8,10-11H,2,9H2,1H3
InChIKeyBWJGOHYIQOAUJT-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.54
Rot. Bonds5

About 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole

6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole (PubChem CID 23363139) has the molecular formula C17H15ClN6O and a molecular weight of 354.80 g/mol. Its IUPAC name is 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole.

Molecular Properties

Compound Name6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole
PubChem CID23363139
Molecular FormulaC17H15ClN6O
Molecular Weight354.80 g/mol
Exact Mass354.10
IUPAC Name6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole
SMILESCCn1nnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21
InChIInChI=1S/C17H15ClN6O/c1-2-24-16-8-14(4-5-15(16)21-22-24)25-17-6-3-13(18)7-12(17)9-23-11-19-10-20-23/h3-8,10-11H,2,9H2,1H3
InChIKeyBWJGOHYIQOAUJT-UHFFFAOYSA-N
XLogP3.54
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole
CID 23363147
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
N-[(5-chloro-2-methoxyphenyl)methyl]-1-ethyl-N-methylbenzotriazole-5-carboxamide
CID 32760587
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
CID 160784476
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
methyl 2-[4-chloro-2-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 166739563
1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 135185350

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole?
The IUPAC name of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole (CID 23363139) is 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole.
What is the SMILES notation for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole?
The canonical SMILES for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole is CCn1nnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21.
What is the InChIKey of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole?
The InChIKey is BWJGOHYIQOAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O/c1-2-24-16-8-14(4-5-15(16)21-22-24)25-17-6-3-13(18)7-12(17)9-23-11-19-10-20-23/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole?
6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole has a molecular weight of 354.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole is sourced from PubChem (CID 23363139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).