6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C17H19FN8S — CID 42887915

IUPAC6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H19FN8S/c1-10(14-21-15(19)23-16(22-14)26(2)3)27-17-20-13(24-25-17)9-6-11-4-7-12(18)8-5-11/h4-10H,1-3H3,(H,20,24,25)(H2,19,21,22,23)/b9-6+
InChIKeyWUHZELBGSBXVHS-RMKNXTFCSA-N
MW386.46 g/mol
LogP2.80
Rot. Bonds6

About 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 42887915) has the molecular formula C17H19FN8S and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID42887915
Molecular FormulaC17H19FN8S
Molecular Weight386.46 g/mol
Exact Mass386.14
IUPAC Name6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C17H19FN8S/c1-10(14-21-15(19)23-16(22-14)26(2)3)27-17-20-13(24-25-17)9-6-11-4-7-12(18)8-5-11/h4-10H,1-3H3,(H,20,24,25)(H2,19,21,22,23)/b9-6+
InChIKeyWUHZELBGSBXVHS-RMKNXTFCSA-N
XLogP2.80
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
4-Benzyl-1-[3-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperidine
CID 12045494
4-Benzyl-1-[2-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-piperidine
CID 44366109
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-[(4-fluorobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
CID 724565
3-ethyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazole
CID 2223206
N,N-dimethyl-6-{[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,3,5-triazine-2,4-diamine
CID 2224815
5-((2-fluorobenzyl)thio)-3-methyl-1H-1,2,4-triazole
CID 4662121
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-phenylprop-2-enyl)-1,2,4-triazol-4-amine
CID 2949926
3-[1-(3-fluorophenyl)ethylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 47066354
1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-(4-fluorobenzyl)piperidine
CID 50965193
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1H-1,2,4-triazole
CID 72057233

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 42887915) is 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WUHZELBGSBXVHS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19FN8S/c1-10(14-21-15(19)23-16(22-14)26(2)3)27-17-20-13(24-25-17)9-6-11-4-7-12(18)8-5-11/h4-10H,1-3H3,(H,20,24,25)(H2,19,21,22,23)/b9-6+.
What are the key properties of 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 386.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42887915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).