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

C28H33N7 — CID 19903931

IUPAC5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC/C=C/c1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)32-35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h3,7-8,11-15,17-18,21H,2,4-6,9-10,16,19-20H2,1H3,(H,30,31,33,34)/b13-3+
InChIKeyQQKDZAJKJHTYTK-QLKAYGNNSA-N
MW467.62 g/mol
LogP6.11
Rot. Bonds9

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

5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903931) has the molecular formula C28H33N7 and a molecular weight of 467.62 g/mol. Its IUPAC name is 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903931
Molecular FormulaC28H33N7
Molecular Weight467.62 g/mol
Exact Mass467.28
IUPAC Name5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC/C=C/c1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33N7/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)32-35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h3,7-8,11-15,17-18,21H,2,4-6,9-10,16,19-20H2,1H3,(H,30,31,33,34)/b13-3+
InChIKeyQQKDZAJKJHTYTK-QLKAYGNNSA-N
XLogP6.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903685
5-[2-[[4-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 54396042
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-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976793
5-but-1-enyl-2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200536
2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200359
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903931) is 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC/C=C/c1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is QQKDZAJKJHTYTK-QLKAYGNNSA-N. The full InChI is InChI=1S/C28H33N7/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)32-35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h3,7-8,11-15,17-18,21H,2,4-6,9-10,16,19-20H2,1H3,(H,30,31,33,34)/b13-3+.
What are the key properties of 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 467.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).