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

C17H14ClN5O — CID 23363147

IUPAC6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole
SMILESCn1cnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21
InChIInChI=1S/C17H14ClN5O/c1-22-11-20-15-4-3-14(7-16(15)22)24-17-5-2-13(18)6-12(17)8-23-10-19-9-21-23/h2-7,9-11H,8H2,1H3
InChIKeyWJUINNFKNUBEBN-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.66
Rot. Bonds4

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

6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole (PubChem CID 23363147) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole.

Molecular Properties

Compound Name6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole
PubChem CID23363147
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole
SMILESCn1cnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21
InChIInChI=1S/C17H14ClN5O/c1-22-11-20-15-4-3-14(7-16(15)22)24-17-5-2-13(18)6-12(17)8-23-10-19-9-21-23/h2-7,9-11H,8H2,1H3
InChIKeyWJUINNFKNUBEBN-UHFFFAOYSA-N
XLogP3.66
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole
CID 23363139
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
2-(3-methylbenzimidazol-5-yl)oxyacetic acid
CID 84673953
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
methyl 2-[4-chloro-2-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 166739563
5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline
CID 23363137
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
CID 89392934
CID 89392934
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole?
The IUPAC name of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole (CID 23363147) is 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole.
What is the SMILES notation for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole?
The canonical SMILES for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole is Cn1cnc2ccc(Oc3ccc(Cl)cc3Cn3cncn3)cc21.
What is the InChIKey of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole?
The InChIKey is WJUINNFKNUBEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-22-11-20-15-4-3-14(7-16(15)22)24-17-5-2-13(18)6-12(17)8-23-10-19-9-21-23/h2-7,9-11H,8H2,1H3.
What are the key properties of 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole?
6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole has a molecular weight of 339.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-methylbenzimidazole is sourced from PubChem (CID 23363147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).