3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C16H14F3N5OS — CID 47772864

IUPAC3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(OCc3ccccn3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)14-22-23-15(24(14)20)26-10-11-4-6-13(7-5-11)25-9-12-3-1-2-8-21-12/h1-8H,9-10,20H2
InChIKeyHJHZRXCXFCSNHD-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.28
Rot. Bonds6

About 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 47772864) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID47772864
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(OCc3ccccn3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C16H14F3N5OS/c17-16(18,19)14-22-23-15(24(14)20)26-10-11-4-6-13(7-5-11)25-9-12-3-1-2-8-21-12/h1-8H,9-10,20H2
InChIKeyHJHZRXCXFCSNHD-UHFFFAOYSA-N
XLogP3.28
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662679
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(Phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663133
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
6-(4-Ethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936290
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
2-[[4-(2-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3244328
3-[4-[(5-Cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 139298915
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 1166017

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 47772864) is 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(OCc3ccccn3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is HJHZRXCXFCSNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c17-16(18,19)14-22-23-15(24(14)20)26-10-11-4-6-13(7-5-11)25-9-12-3-1-2-8-21-12/h1-8H,9-10,20H2.
What are the key properties of 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 381.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 47772864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).