5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole

C17H14Cl2N8 — CID 3090520

IUPAC5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H14Cl2N8/c1-11-3-7-13(8-4-11)26-15(20-22-24-26)17(18,19)16-21-23-25-27(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyUSTWITPKMQGLGY-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.93
Rot. Bonds4

About 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole

5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole (PubChem CID 3090520) has the molecular formula C17H14Cl2N8 and a molecular weight of 401.26 g/mol. Its IUPAC name is 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole
PubChem CID3090520
Molecular FormulaC17H14Cl2N8
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H14Cl2N8/c1-11-3-7-13(8-4-11)26-15(20-22-24-26)17(18,19)16-21-23-25-27(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyUSTWITPKMQGLGY-UHFFFAOYSA-N
XLogP2.93
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole (CID 3090520) is 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole?
The InChIKey is USTWITPKMQGLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N8/c1-11-3-7-13(8-4-11)26-15(20-22-24-26)17(18,19)16-21-23-25-27(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole?
5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole has a molecular weight of 401.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dichloro-[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 3090520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).