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

C30H39N7O2 — CID 67917934

IUPAC5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(OCC)(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C30H39N7O2/c1-4-20-30(38-5-2,39-6-3)29-31-27(37(34-29)24-12-8-7-9-13-24)21-22-16-18-23(19-17-22)25-14-10-11-15-26(25)28-32-35-36-33-28/h10-11,14-19,24H,4-9,12-13,20-21H2,1-3H3,(H,32,33,35,36)
InChIKeyJWXOLVYLNBUENT-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.25
Rot. Bonds12

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

5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67917934) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID67917934
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(OCC)(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C30H39N7O2/c1-4-20-30(38-5-2,39-6-3)29-31-27(37(34-29)24-12-8-7-9-13-24)21-22-16-18-23(19-17-22)25-14-10-11-15-26(25)28-32-35-36-33-28/h10-11,14-19,24H,4-9,12-13,20-21H2,1-3H3,(H,32,33,35,36)
InChIKeyJWXOLVYLNBUENT-UHFFFAOYSA-N
XLogP6.25
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917681
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
5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917530
5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750457
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-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
5-[2-[4-[[5-[1,1-di(propan-2-yloxy)ethyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[5-[1,1-di(propan-2-yloxy)propyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 88508215
2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749828
5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749785
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67917934) is 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCC(OCC)(OCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is JWXOLVYLNBUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-4-20-30(38-5-2,39-6-3)29-31-27(37(34-29)24-12-8-7-9-13-24)21-22-16-18-23(19-17-22)25-14-10-11-15-26(25)28-32-35-36-33-28/h10-11,14-19,24H,4-9,12-13,20-21H2,1-3H3,(H,32,33,35,36).
What are the key properties of 5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 529.69 g/mol, XLogP of 6.25, 12 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-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67917934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).