1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole

C21H15Cl3N4O — CID 23020048

IUPAC1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole
SMILESClc1cc(OCc2ccccc2)ccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H15Cl3N4O/c22-18-8-4-7-17(20(18)24)21-25-26-27-28(21)12-15-9-10-16(11-19(15)23)29-13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyBBJDUCPOCMAKAI-UHFFFAOYSA-N
MW445.74 g/mol
LogP5.93
Rot. Bonds6

About 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole

1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole (PubChem CID 23020048) has the molecular formula C21H15Cl3N4O and a molecular weight of 445.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole.

Molecular Properties

Compound Name1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole
PubChem CID23020048
Molecular FormulaC21H15Cl3N4O
Molecular Weight445.74 g/mol
Exact Mass444.03
IUPAC Name1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole
SMILESClc1cc(OCc2ccccc2)ccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H15Cl3N4O/c22-18-8-4-7-17(20(18)24)21-25-26-27-28(21)12-15-9-10-16(11-19(15)23)29-13-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyBBJDUCPOCMAKAI-UHFFFAOYSA-N
XLogP5.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.74
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dichlorophenyl)-1-[(2-phenylmethoxyphenyl)methyl]tetrazole
CID 23019879
1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2,5-dimethylimidazole
CID 57138416
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
4-[2-[2-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]phenoxy]ethyl]morpholine
CID 23019978
(2-chloro-4-phenylmethoxyphenyl)methylcarbamic acid
CID 90281986
3-[2-[5-(2,3-dichlorophenyl)tetrazol-1-yl]ethyl]pyridine;hydrochloride
CID 11602876
1-benzyl-5-(2,3-difluorophenyl)tetrazole
CID 11543614
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline
CID 115936227
3-(1-benzyltetrazol-5-yl)-2-methylaniline
CID 61353888
2-chloro-6-[1-(2-phenylethyl)tetrazol-5-yl]aniline
CID 115547909
4-[5-(2,3-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541594

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole?
The IUPAC name of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole (CID 23020048) is 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole.
What is the SMILES notation for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole?
The canonical SMILES for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole is Clc1cc(OCc2ccccc2)ccc1Cn1nnnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole?
The InChIKey is BBJDUCPOCMAKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O/c22-18-8-4-7-17(20(18)24)21-25-26-27-28(21)12-15-9-10-16(11-19(15)23)29-13-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole?
1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole has a molecular weight of 445.74 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-5-(2,3-dichlorophenyl)tetrazole is sourced from PubChem (CID 23020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).