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

C23H25N7S — CID 54128262

IUPAC3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
SMILESCCCCC(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H25N7S/c1-2-3-6-18(13-14-31)22-24-21(25-26-22)15-16-9-11-17(12-10-16)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-5,7-12,14,18H,2-3,6,13,15H2,1H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyNSMNQCKESKOSFM-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.91
Rot. Bonds10

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

3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial (PubChem CID 54128262) has the molecular formula C23H25N7S and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial.

Molecular Properties

Compound Name3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
PubChem CID54128262
Molecular FormulaC23H25N7S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial
SMILESCCCCC(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H25N7S/c1-2-3-6-18(13-14-31)22-24-21(25-26-22)15-16-9-11-17(12-10-16)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-5,7-12,14,18H,2-3,6,13,15H2,1H3,(H,24,25,26)(H,27,28,29,30)
InChIKeyNSMNQCKESKOSFM-UHFFFAOYSA-N
XLogP4.91
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.91
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]octanethial
CID 54527271
4,4-dimethyl-3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentanethial
CID 54390075
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
N-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]acetamide
CID 154289946
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
2-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine
CID 139626462
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial?
The IUPAC name of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial (CID 54128262) is 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial.
What is the SMILES notation for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial?
The canonical SMILES for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial is CCCCC(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial?
The InChIKey is NSMNQCKESKOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7S/c1-2-3-6-18(13-14-31)22-24-21(25-26-22)15-16-9-11-17(12-10-16)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-5,7-12,14,18H,2-3,6,13,15H2,1H3,(H,24,25,26)(H,27,28,29,30).
What are the key properties of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial?
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial has a molecular weight of 431.57 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]heptanethial is sourced from PubChem (CID 54128262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).