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

C23H25N7 — CID 54396042

IUPAC5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCC=Cc1nc(CCC)nn1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H25N7/c1-3-5-10-22-24-21(7-4-2)27-30(22)16-17-11-13-18(14-12-17)19-8-6-9-20(15-19)23-25-28-29-26-23/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,25,26,28,29)
InChIKeyVJZZUKKFOMUPSJ-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.55
Rot. Bonds8

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

5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 54396042) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID54396042
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCC=Cc1nc(CCC)nn1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C23H25N7/c1-3-5-10-22-24-21(7-4-2)27-30(22)16-17-11-13-18(14-12-17)19-8-6-9-20(15-19)23-25-28-29-26-23/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,25,26,28,29)
InChIKeyVJZZUKKFOMUPSJ-UHFFFAOYSA-N
XLogP4.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole with MolForge

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Related Compounds

5-[2-[[4-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233
5-but-1-enyl-2-but-3-enyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199952
5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903694
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-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903685
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-hexyl-2-propyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201195
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 19804396
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-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-tert-butyl-2-pentyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201999
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 54396042) is 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCC=Cc1nc(CCC)nn1Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is VJZZUKKFOMUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-3-5-10-22-24-21(7-4-2)27-30(22)16-17-11-13-18(14-12-17)19-8-6-9-20(15-19)23-25-28-29-26-23/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,25,26,28,29).
What are the key properties of 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 399.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 54396042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).