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

C25H27N7O — CID 19749794

IUPAC1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C25H27N7O/c1-2-22(33)25-26-23(32(29-25)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-27-30-31-28-24/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,28,30,31)
InChIKeyHHIMKVLFQCPINE-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.81
Rot. Bonds7

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

1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one (PubChem CID 19749794) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
PubChem CID19749794
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C25H27N7O/c1-2-22(33)25-26-23(32(29-25)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-27-30-31-28-24/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,28,30,31)
InChIKeyHHIMKVLFQCPINE-UHFFFAOYSA-N
XLogP4.81
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclohexyl-N-cyclopentyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67918107
5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917681
2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19750466
5-[2-[4-[[2-cyclohexyl-5-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917934
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903425
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
N-ethyl-1-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917467
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The IUPAC name of 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one (CID 19749794) is 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is CCC(=O)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The InChIKey is HHIMKVLFQCPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-2-22(33)25-26-23(32(29-25)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-27-30-31-28-24/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,28,30,31).
What are the key properties of 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one has a molecular weight of 441.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is sourced from PubChem (CID 19749794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).