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

C21H21N7O — CID 19903685

IUPAC5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC/C=C/c1nc(OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21N7O/c1-3-4-9-19-22-21(29-2)25-28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h4-13H,3,14H2,1-2H3,(H,23,24,26,27)/b9-4+
InChIKeyJFVCZKVVDFUDNV-RUDMXATFSA-N
MW387.45 g/mol
LogP3.61
Rot. Bonds7

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

5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903685) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903685
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC/C=C/c1nc(OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H21N7O/c1-3-4-9-19-22-21(29-2)25-28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h4-13H,3,14H2,1-2H3,(H,23,24,26,27)/b9-4+
InChIKeyJFVCZKVVDFUDNV-RUDMXATFSA-N
XLogP3.61
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-[[5-[(E)-but-2-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903639
1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19904054
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903931
5-but-1-enyl-2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200536
5-[(E)-but-1-enyl]-2-but-3-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 173278309
2-butan-2-yl-5-but-1-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200869
5-[2-[[4-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233
2-benzoyl-5-[(E)-but-1-enyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200607
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
5-[2-[4-[[3,5-di(propan-2-yloxy)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903871
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 54396042

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903685) is 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC/C=C/c1nc(OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is JFVCZKVVDFUDNV-RUDMXATFSA-N. The full InChI is InChI=1S/C21H21N7O/c1-3-4-9-19-22-21(29-2)25-28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h4-13H,3,14H2,1-2H3,(H,23,24,26,27)/b9-4+.
What are the key properties of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 387.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).