5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C28H31N7O2 — CID 70202034

IUPAC5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESC/C=C/Cc1nn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H31N7O2/c1-2-3-13-25-31-35(26(36)18-20-9-5-4-6-10-20)28(37)34(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-32-33-30-27/h2-3,7-8,11-12,14-17,20H,4-6,9-10,13,18-19H2,1H3,(H,29,30,32,33)/b3-2+
InChIKeyISACOUDQCDSDCC-NSCUHMNNSA-N
MW497.60 g/mol
LogP4.67
Rot. Bonds8

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

5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70202034) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70202034
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESC/C=C/Cc1nn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H31N7O2/c1-2-3-13-25-31-35(26(36)18-20-9-5-4-6-10-20)28(37)34(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-32-33-30-27/h2-3,7-8,11-12,14-17,20H,4-6,9-10,13,18-19H2,1H3,(H,29,30,32,33)/b3-2+
InChIKeyISACOUDQCDSDCC-NSCUHMNNSA-N
XLogP4.67
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-but-2-enyl]-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201073
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
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740016
1-(2-cyclohexylacetyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741346
2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54075528
2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10162443
5-octyl-2-pentanoyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201844
5-but-2-ynyl-2-(cyclohexylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199728
4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876397
1-(cyclohexanecarbonyl)-4-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67876393
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828
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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70202034) is 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is C/C=C/Cc1nn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is ISACOUDQCDSDCC-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-2-3-13-25-31-35(26(36)18-20-9-5-4-6-10-20)28(37)34(25)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-32-33-30-27/h2-3,7-8,11-12,14-17,20H,4-6,9-10,13,18-19H2,1H3,(H,29,30,32,33)/b3-2+.
What are the key properties of 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 497.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70202034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).