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

C23H23F2N7 — CID 19749970

IUPAC5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC=CCCn1nc(C(F)(F)CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F2N7/c1-3-5-14-32-20(26-22(29-32)23(24,25)4-2)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-27-30-31-28-21/h3,6-13H,1,4-5,14-15H2,2H3,(H,27,28,30,31)
InChIKeyQCSZUFDDDFZIHR-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.79
Rot. Bonds9

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

5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19749970) has the molecular formula C23H23F2N7 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19749970
Molecular FormulaC23H23F2N7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC=CCCn1nc(C(F)(F)CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F2N7/c1-3-5-14-32-20(26-22(29-32)23(24,25)4-2)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-27-30-31-28-21/h3,6-13H,1,4-5,14-15H2,2H3,(H,27,28,30,31)
InChIKeyQCSZUFDDDFZIHR-UHFFFAOYSA-N
XLogP4.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
CID 19749785
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
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-[(E)-but-2-enyl]-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749906
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-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
5-[2-[[4-[[5-but-3-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903927
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
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-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-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-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19749970) is 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is C=CCCn1nc(C(F)(F)CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is QCSZUFDDDFZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7/c1-3-5-14-32-20(26-22(29-32)23(24,25)4-2)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-27-30-31-28-21/h3,6-13H,1,4-5,14-15H2,2H3,(H,27,28,30,31).
What are the key properties of 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 435.48 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19749970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).