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

C16H14F2N4S — CID 834056

IUPACN-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14F2N4S/c17-14-5-1-12(2-6-14)9-20-22-11-19-21-16(22)23-10-13-3-7-15(18)8-4-13/h1-8,11,20H,9-10H2
InChIKeyIWPLTWOKMRAKHS-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.59
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 834056) has the molecular formula C16H14F2N4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID834056
Molecular FormulaC16H14F2N4S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14F2N4S/c17-14-5-1-12(2-6-14)9-20-22-11-19-21-16(22)23-10-13-3-7-15(18)8-4-13/h1-8,11,20H,9-10H2
InChIKeyIWPLTWOKMRAKHS-UHFFFAOYSA-N
XLogP3.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(dimethylamino)benzyl]-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 665908
1-Benzyl-5-(phenylmethylthio)-1,2,4-triazole
CID 675230
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
3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
CID 851524
N-[4-(dimethylamino)benzyl]-3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-amine
CID 979449
3-[(4-fluorophenyl)methylsulfanyl]-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814607
N-{3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-yl}-N-(2-thienylmethyl)amine
CID 3965361
N-cinnamyl-N-{3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-yl}amine
CID 6012011
1-[(4-Fluorophenyl)methyl]-5-[(4-fluorophenyl)methylthio]-1,2,4-triazole
CID 729799
3-[(4-Fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 738290
4-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-thiobenzamide
CID 5273665

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 834056) is N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Fc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is IWPLTWOKMRAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4S/c17-14-5-1-12(2-6-14)9-20-22-11-19-21-16(22)23-10-13-3-7-15(18)8-4-13/h1-8,11,20H,9-10H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 332.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 834056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).