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

C26H27N7 — CID 19904170

IUPAC5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC#CCc1nc(C2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27N7/c1-2-3-13-24-27-25(21-9-5-4-6-10-21)30-33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h7-8,11-12,14-17,21H,4-6,9-10,13,18H2,1H3,(H,28,29,31,32)
InChIKeyUFYHNNBXOGAGSG-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.79
Rot. Bonds6

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

5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19904170) has the molecular formula C26H27N7 and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19904170
Molecular FormulaC26H27N7
Molecular Weight437.55 g/mol
Exact Mass437.23
IUPAC Name5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC#CCc1nc(C2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27N7/c1-2-3-13-24-27-25(21-9-5-4-6-10-21)30-33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h7-8,11-12,14-17,21H,4-6,9-10,13,18H2,1H3,(H,28,29,31,32)
InChIKeyUFYHNNBXOGAGSG-UHFFFAOYSA-N
XLogP4.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199728
5-but-2-ynyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199827
5-[(5-cyclohexyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19383190
5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750469
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 54181667
5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 67869483
5-[(E)-but-2-enyl]-2-but-2-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199724
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677
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
5-[2-[4-[[5-[(E)-but-2-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903639

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19904170) is 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is CC#CCc1nc(C2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is UFYHNNBXOGAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7/c1-2-3-13-24-27-25(21-9-5-4-6-10-21)30-33(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h7-8,11-12,14-17,21H,4-6,9-10,13,18H2,1H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 437.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-but-2-ynyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19904170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).