N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H19FN4S — CID 834095

IUPACN-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4S/c1-2-14-3-5-15(6-4-14)11-21-23-13-20-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-10,13,21H,2,11-12H2,1H3
InChIKeySJDJJFCHJXGGKC-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.02
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 834095) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID834095
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC NameN-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4S/c1-2-14-3-5-15(6-4-14)11-21-23-13-20-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-10,13,21H,2,11-12H2,1H3
InChIKeySJDJJFCHJXGGKC-UHFFFAOYSA-N
XLogP4.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzyl)-5-[(4-methylbenzyl)thio]-1H-1,2,4-triazole
CID 675235
N-benzyl-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834051
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
N-(tert-butyl)-2-({4-[(4-ethylbenzyl)amino]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 4217746
N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834056
3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
CID 851524
3-[(4-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814607
N-cinnamyl-N-{3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-yl}amine
CID 6012011
N-[(4-phenylphenyl)methyl]-1,2,4-triazol-4-amine
CID 457290
N-[(4-phenylphenyl)methyl]-1,2,4-triazol-1-amine
CID 457291
1-[(4-Fluorophenyl)methyl]-5-[(4-fluorophenyl)methylthio]-1,2,4-triazole
CID 729799
1-(2,4-Difluorobenzyl)-3-(2,4-difluorobenzylthio)-1h-1,2,4-triazole
CID 129823020

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 834095) is N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SJDJJFCHJXGGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c1-2-14-3-5-15(6-4-14)11-21-23-13-20-22-18(23)24-12-16-7-9-17(19)10-8-16/h3-10,13,21H,2,11-12H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 342.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).