5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole

C14H10Cl2N4O2 — CID 125486112

IUPAC5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole
SMILESClc1ccc(OC(Oc2ccc(Cl)cc2)c2nn[nH]n2)cc1
InChIInChI=1S/C14H10Cl2N4O2/c15-9-1-5-11(6-2-9)21-14(13-17-19-20-18-13)22-12-7-3-10(16)4-8-12/h1-8,14H,(H,17,18,19,20)
InChIKeyNUBLUXHDYZAFKW-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.66
Rot. Bonds5

About 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole

5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole (PubChem CID 125486112) has the molecular formula C14H10Cl2N4O2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole
PubChem CID125486112
Molecular FormulaC14H10Cl2N4O2
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole
SMILESClc1ccc(OC(Oc2ccc(Cl)cc2)c2nn[nH]n2)cc1
InChIInChI=1S/C14H10Cl2N4O2/c15-9-1-5-11(6-2-9)21-14(13-17-19-20-18-13)22-12-7-3-10(16)4-8-12/h1-8,14H,(H,17,18,19,20)
InChIKeyNUBLUXHDYZAFKW-UHFFFAOYSA-N
XLogP3.66
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[phenoxy(phenyl)methyl]-2H-tetrazole
CID 19975916
2-(4-chlorophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 60929808
(5-chloro-2-fluorophenyl)-(2H-tetrazol-5-yl)methanamine
CID 114859511
5-[(1S)-1-(4-chloro-2-cyclopropylphenoxy)ethyl]-2H-tetrazole
CID 155413798
5-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-2H-tetrazole
CID 160520580
2-(3-chloro-4-fluorophenoxy)-N-methyl-N-[(2R)-2-(2H-tetrazol-5-yl)propyl]acetamide
CID 99605001
N-[(4-chlorophenyl)methyl]-2H-tetrazol-5-amine
CID 961582
1-chloro-4-(1-chloroethoxy)benzene
CID 13323363
5-(1-chloroethyl)-2H-tetrazole
CID 24820228
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
(2-chloro-6-fluorophenyl)-(2H-tetrazol-5-yl)methanamine
CID 61150598
2-bromo-4-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 114024530

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole?
The IUPAC name of 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole (CID 125486112) is 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole?
The canonical SMILES for 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole is Clc1ccc(OC(Oc2ccc(Cl)cc2)c2nn[nH]n2)cc1.
What is the InChIKey of 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole?
The InChIKey is NUBLUXHDYZAFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O2/c15-9-1-5-11(6-2-9)21-14(13-17-19-20-18-13)22-12-7-3-10(16)4-8-12/h1-8,14H,(H,17,18,19,20).
What are the key properties of 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole?
5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole has a molecular weight of 337.17 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenoxy)methyl]-2H-tetrazole is sourced from PubChem (CID 125486112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).