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

C19H19N7S2 — CID 139834987

IUPAC1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol
SMILESCC(S)(S)c1ncn(Cc2ccc(Cc3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H19N7S2/c1-19(27,28)18-20-12-26(23-18)11-14-8-6-13(7-9-14)10-15-4-2-3-5-16(15)17-21-24-25-22-17/h2-9,12,27-28H,10-11H2,1H3,(H,21,22,24,25)
InChIKeyFRHDLLFKWGVWQR-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.13
Rot. Bonds6

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

1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol (PubChem CID 139834987) has the molecular formula C19H19N7S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol.

Molecular Properties

Compound Name1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol
PubChem CID139834987
Molecular FormulaC19H19N7S2
Molecular Weight409.54 g/mol
Exact Mass409.11
IUPAC Name1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol
SMILESCC(S)(S)c1ncn(Cc2ccc(Cc3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H19N7S2/c1-19(27,28)18-20-12-26(23-18)11-14-8-6-13(7-9-14)10-15-4-2-3-5-16(15)17-21-24-25-22-17/h2-9,12,27-28H,10-11H2,1H3,(H,21,22,24,25)
InChIKeyFRHDLLFKWGVWQR-UHFFFAOYSA-N
XLogP3.13
TPSA85.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[2-(2,2-dimethylpropyl)phenyl]-2H-tetrazole
CID 67555951
5-[2-[[4-[[5-but-1-ynyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903787
5-[2-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54296830
5-[2-[[4-[[5-but-3-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903927
5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903961
5-[2-[[4-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
ethane;5-(2-methylphenyl)-2H-tetrazole
CID 91346889
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol?
The IUPAC name of 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol (CID 139834987) is 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol.
What is the SMILES notation for 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol?
The canonical SMILES for 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol is CC(S)(S)c1ncn(Cc2ccc(Cc3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol?
The InChIKey is FRHDLLFKWGVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S2/c1-19(27,28)18-20-12-26(23-18)11-14-8-6-13(7-9-14)10-15-4-2-3-5-16(15)17-21-24-25-22-17/h2-9,12,27-28H,10-11H2,1H3,(H,21,22,24,25).
What are the key properties of 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol?
1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol has a molecular weight of 409.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethane-1,1-dithiol is sourced from PubChem (CID 139834987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).