5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

C27H33N7O2 — CID 67917681

IUPAC5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCOC(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C27H33N7O2/c1-3-35-27(36-4-2)26-28-24(34(31-26)21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-9-13-23(22)25-29-32-33-30-25/h8-9,12-17,21,27H,3-7,10-11,18H2,1-2H3,(H,29,30,32,33)
InChIKeyAAVMKWCASHSZOM-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.29
Rot. Bonds10

About 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67917681) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID67917681
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCOC(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C27H33N7O2/c1-3-35-27(36-4-2)26-28-24(34(31-26)21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-9-13-23(22)25-29-32-33-30-25/h8-9,12-17,21,27H,3-7,10-11,18H2,1-2H3,(H,29,30,32,33)
InChIKeyAAVMKWCASHSZOM-UHFFFAOYSA-N
XLogP5.29
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917934
1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19749794
2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19750466
1-cyclohexyl-N-cyclopentyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67918107
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
5-[2-[4-[[2-[(E)-but-2-enyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750281
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67917681) is 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCOC(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is AAVMKWCASHSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-3-35-27(36-4-2)26-28-24(34(31-26)21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-9-13-23(22)25-29-32-33-30-25/h8-9,12-17,21,27H,3-7,10-11,18H2,1-2H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 487.61 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67917681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).