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

C24H25N7S — CID 19750466

IUPAC2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
SMILESS=CCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C24H25N7S/c32-15-14-22-25-23(31(28-22)19-6-2-1-3-7-19)16-17-10-12-18(13-11-17)20-8-4-5-9-21(20)24-26-29-30-27-24/h4-5,8-13,15,19H,1-3,6-7,14,16H2,(H,26,27,29,30)
InChIKeyQHVDHBROKAWBDF-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.76
Rot. Bonds7

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

2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial (PubChem CID 19750466) has the molecular formula C24H25N7S and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial.

Molecular Properties

Compound Name2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
PubChem CID19750466
Molecular FormulaC24H25N7S
Molecular Weight443.58 g/mol
Exact Mass443.19
IUPAC Name2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
SMILESS=CCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C24H25N7S/c32-15-14-22-25-23(31(28-22)19-6-2-1-3-7-19)16-17-10-12-18(13-11-17)20-8-4-5-9-21(20)24-26-29-30-27-24/h4-5,8-13,15,19H,1-3,6-7,14,16H2,(H,26,27,29,30)
InChIKeyQHVDHBROKAWBDF-UHFFFAOYSA-N
XLogP4.76
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19749794
5-[2-[4-[[2-cyclohexyl-5-(diethoxymethyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917681
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-(1,1-diethoxybutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917934
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750709
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750672
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The IUPAC name of 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial (CID 19750466) is 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial.
What is the SMILES notation for 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The canonical SMILES for 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial is S=CCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
The InChIKey is QHVDHBROKAWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7S/c32-15-14-22-25-23(31(28-22)19-6-2-1-3-7-19)16-17-10-12-18(13-11-17)20-8-4-5-9-21(20)24-26-29-30-27-24/h4-5,8-13,15,19H,1-3,6-7,14,16H2,(H,26,27,29,30).
What are the key properties of 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial?
2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial has a molecular weight of 443.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial is sourced from PubChem (CID 19750466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).