2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C27H33N7O — CID 70200359

IUPAC2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H33N7O/c1-19(2)26-30-34(17-16-20-8-4-3-5-9-20)27(35)33(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)25-28-31-32-29-25/h6-7,10-15,19-20H,3-5,8-9,16-18H2,1-2H3,(H,28,29,31,32)
InChIKeyZEIKGAKYJFMSDJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.03
Rot. Bonds8

About 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70200359) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID70200359
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H33N7O/c1-19(2)26-30-34(17-16-20-8-4-3-5-9-20)27(35)33(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)25-28-31-32-29-25/h6-7,10-15,19-20H,3-5,8-9,16-18H2,1-2H3,(H,28,29,31,32)
InChIKeyZEIKGAKYJFMSDJ-UHFFFAOYSA-N
XLogP5.03
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044
2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10180227
2-but-2-enyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201199
1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741619
1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740858
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-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740800
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
4-cyclohexyl-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740410
4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 67869731
1-(2-cyclohexylacetyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741346
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC(C)c1nn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is ZEIKGAKYJFMSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-19(2)26-30-34(17-16-20-8-4-3-5-9-20)27(35)33(26)18-21-12-14-22(15-13-21)23-10-6-7-11-24(23)25-28-31-32-29-25/h6-7,10-15,19-20H,3-5,8-9,16-18H2,1-2H3,(H,28,29,31,32).
What are the key properties of 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 471.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70200359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).