5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

C25H29N7O2 — CID 19749785

IUPAC5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC=CCCn1nc(C(CC)(OC)OC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O2/c1-5-7-16-32-22(26-24(29-32)25(6-2,33-3)34-4)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)23-27-30-31-28-23/h5,8-15H,1,6-7,16-17H2,2-4H3,(H,27,28,30,31)
InChIKeySFCJUIJIVDJAQV-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.15
Rot. Bonds11

About 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19749785) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19749785
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC=CCCn1nc(C(CC)(OC)OC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N7O2/c1-5-7-16-32-22(26-24(29-32)25(6-2,33-3)34-4)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)23-27-30-31-28-23/h5,8-15H,1,6-7,16-17H2,2-4H3,(H,27,28,30,31)
InChIKeySFCJUIJIVDJAQV-UHFFFAOYSA-N
XLogP4.15
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 88508209
5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749970
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-(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-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
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-[[2-butan-2-yl-5-(1,1-dimethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750457
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19749785) is 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is C=CCCn1nc(C(CC)(OC)OC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is SFCJUIJIVDJAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-5-7-16-32-22(26-24(29-32)25(6-2,33-3)34-4)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)23-27-30-31-28-23/h5,8-15H,1,6-7,16-17H2,2-4H3,(H,27,28,30,31).
What are the key properties of 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 459.55 g/mol, XLogP of 4.15, 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-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).