2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole

C19H18ClN7O — CID 143797429

IUPAC2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
SMILESCc1ccc(-c2nnc(OC(C)c3nnn(-c4cccc(Cl)c4)n3)n2C)cc1
InChIInChI=1S/C19H18ClN7O/c1-12-7-9-14(10-8-12)18-22-23-19(26(18)3)28-13(2)17-21-25-27(24-17)16-6-4-5-15(20)11-16/h4-11,13H,1-3H3
InChIKeyYXNARFNYUXQIJJ-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole

2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole (PubChem CID 143797429) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
PubChem CID143797429
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
SMILESCc1ccc(-c2nnc(OC(C)c3nnn(-c4cccc(Cl)c4)n3)n2C)cc1
InChIInChI=1S/C19H18ClN7O/c1-12-7-9-14(10-8-12)18-22-23-19(26(18)3)28-13(2)17-21-25-27(24-17)16-6-4-5-15(20)11-16/h4-11,13H,1-3H3
InChIKeyYXNARFNYUXQIJJ-UHFFFAOYSA-N
XLogP3.56
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole (CID 143797429) is 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole is Cc1ccc(-c2nnc(OC(C)c3nnn(-c4cccc(Cl)c4)n3)n2C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole?
The InChIKey is YXNARFNYUXQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-12-7-9-14(10-8-12)18-22-23-19(26(18)3)28-13(2)17-21-25-27(24-17)16-6-4-5-15(20)11-16/h4-11,13H,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole?
2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole has a molecular weight of 395.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole is sourced from PubChem (CID 143797429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).