1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C19H19FN8S — CID 2999365

IUPAC1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H19FN8S/c1-13(26(2)3)17-21-22-18(27(17)15-11-9-14(20)10-12-15)29-19-23-24-25-28(19)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyTZHNXHQAVVEDJF-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 2999365) has the molecular formula C19H19FN8S and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID2999365
Molecular FormulaC19H19FN8S
Molecular Weight410.48 g/mol
Exact Mass410.14
IUPAC Name1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H19FN8S/c1-13(26(2)3)17-21-22-18(27(17)15-11-9-14(20)10-12-15)29-19-23-24-25-28(19)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyTZHNXHQAVVEDJF-UHFFFAOYSA-N
XLogP3.16
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
(1-((3-Methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 759769
5-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-phenyl-1H-tetrazole
CID 1253667
3-Methylsulfanyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-4-phenyl-1,2,4-triazole
CID 1528116
4-Phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2142936
(3R,5S)-1-(4-Fluoro-benzenesulfonyl)-5-(5-methylsulfanyl-4-phenyl-4H-[1,2,4]triazol-3-yl)-pyrrolidine-3-thiol
CID 44293559
1-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
CID 71762539
5-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
CID 2569850
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4574235
(2S,4R)-N,N-dimethyl-2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-4-sulfanylpyrrolidine-1-sulfonamide
CID 44293552
(2S,4R)-N-(4-fluorophenyl)-2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-4-sulfanylpyrrolidine-1-carboxamide
CID 44293558
N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline
CID 71521463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 2999365) is 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is CC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is TZHNXHQAVVEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8S/c1-13(26(2)3)17-21-22-18(27(17)15-11-9-14(20)10-12-15)29-19-23-24-25-28(19)16-7-5-4-6-8-16/h4-13H,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 410.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 2999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).