1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine

C17H16F2N4O2S — CID 69420306

IUPAC1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(SCc3ccc(F)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C17H16F2N4O2S/c1-24-12-4-6-15(16(8-12)25-2)21-17-20-10-23(22-17)26-9-11-3-5-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyABZBOCHYERCGGD-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.01
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine

1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 69420306) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID69420306
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(SCc3ccc(F)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C17H16F2N4O2S/c1-24-12-4-6-15(16(8-12)25-2)21-17-20-10-23(22-17)26-9-11-3-5-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyABZBOCHYERCGGD-UHFFFAOYSA-N
XLogP4.01
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2,4-Dimethoxyphenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 19687017
N-(2,4-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2572849
1-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea
CID 2205998
N3-(2,4-Dimethoxy-phenyl)-1-(2-fluoro-phenyl)-1H-[1,2,4]triazole-3,5-diamine
CID 9949363
3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 69420308
N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69421499
N-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69422699
1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 87913437
1-Amino-1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 91483831
(7R)-N-(2,4-dimethoxyphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1867095
(7S)-N-(2,4-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1970041
N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2969363

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (CID 69420306) is 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is COc1ccc(Nc2ncn(SCc3ccc(F)c(F)c3)n2)c(OC)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is ABZBOCHYERCGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S/c1-24-12-4-6-15(16(8-12)25-2)21-17-20-10-23(22-17)26-9-11-3-5-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 378.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 69420306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).