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

C26H33N7O2 — CID 19750457

IUPAC5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(OC)(OC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1
InChIInChI=1S/C26H33N7O2/c1-6-16-26(34-4,35-5)25-27-23(33(30-25)18(3)7-2)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24-28-31-32-29-24/h8-15,18H,6-7,16-17H2,1-5H3,(H,28,29,31,32)
InChIKeyRTUKQWNIZAHHEQ-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.93
Rot. Bonds11

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

5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750457) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750457
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCC(OC)(OC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1
InChIInChI=1S/C26H33N7O2/c1-6-16-26(34-4,35-5)25-27-23(33(30-25)18(3)7-2)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24-28-31-32-29-24/h8-15,18H,6-7,16-17H2,1-5H3,(H,28,29,31,32)
InChIKeyRTUKQWNIZAHHEQ-UHFFFAOYSA-N
XLogP4.93
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.93
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-butan-2-yl-5-propoxy-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750495
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-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749785
5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917934
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-[[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
5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903452
5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 88508158
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
2-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976567

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19750457) is 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCC(OC)(OC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)CC)n1.
What is the InChIKey of 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is RTUKQWNIZAHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-6-16-26(34-4,35-5)25-27-23(33(30-25)18(3)7-2)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24-28-31-32-29-24/h8-15,18H,6-7,16-17H2,1-5H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 475.60 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).