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

C23H25N7S — CID 54390075

IUPAC4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial
SMILESCC(C)(C)C(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H25N7S/c1-23(2,3)19(12-13-31)22-24-20(25-26-22)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-11,13,19H,12,14H2,1-3H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyVFZVBQUYTVXQHO-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.76
Rot. Bonds7

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

4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial (PubChem CID 54390075) has the molecular formula C23H25N7S and a molecular weight of 431.57 g/mol. Its IUPAC name is 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial.

Molecular Properties

Compound Name4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial
PubChem CID54390075
Molecular FormulaC23H25N7S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial
SMILESCC(C)(C)C(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H25N7S/c1-23(2,3)19(12-13-31)22-24-20(25-26-22)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-11,13,19H,12,14H2,1-3H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyVFZVBQUYTVXQHO-UHFFFAOYSA-N
XLogP4.76
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
CID 54128262
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
CID 54527271
5-[2-[4-[(2-tert-butyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750219
5-[2-[4-[[2-[(E)-but-2-enyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750281
2,6-dimethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 19002129
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 19779318
(3-but-2-ynylcyclohexyl)-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanone
CID 54489031
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial?
The IUPAC name of 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial (CID 54390075) is 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial.
What is the SMILES notation for 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial?
The canonical SMILES for 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial is CC(C)(C)C(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial?
The InChIKey is VFZVBQUYTVXQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7S/c1-23(2,3)19(12-13-31)22-24-20(25-26-22)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-11,13,19H,12,14H2,1-3H3,(H,24,25,26)(H,27,28,29,30).
What are the key properties of 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial?
4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial has a molecular weight of 431.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial is sourced from PubChem (CID 54390075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).