1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

C24H20FN7S — CID 55988006

IUPAC1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20FN7S/c1-16-7-6-8-17(2)22(16)32-21(26-29-30-32)15-33-24-28-27-23(18-11-13-19(25)14-12-18)31(24)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3
InChIKeyYEGVWRSVVIDPDN-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.96
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (PubChem CID 55988006) has the molecular formula C24H20FN7S and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
PubChem CID55988006
Molecular FormulaC24H20FN7S
Molecular Weight457.54 g/mol
Exact Mass457.15
IUPAC Name1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20FN7S/c1-16-7-6-8-17(2)22(16)32-21(26-29-30-32)15-33-24-28-27-23(18-11-13-19(25)14-12-18)31(24)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3
InChIKeyYEGVWRSVVIDPDN-UHFFFAOYSA-N
XLogP4.96
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole with MolForge

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Related Compounds

4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 60558809
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (CID 55988006) is 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is Cc1cccc(C)c1-n1nnnc1CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The InChIKey is YEGVWRSVVIDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7S/c1-16-7-6-8-17(2)22(16)32-21(26-29-30-32)15-33-24-28-27-23(18-11-13-19(25)14-12-18)31(24)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole has a molecular weight of 457.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 55988006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).