3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C19H17FN6OS — CID 35718851

IUPAC3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H17FN6OS/c20-15-4-8-17(9-5-15)27-12-18-23-24-19(26(18)21)28-13-14-2-6-16(7-3-14)25-11-1-10-22-25/h1-11H,12-13,21H2
InChIKeyROGLIGQHTNBDQK-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.19
Rot. Bonds7

About 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 35718851) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID35718851
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H17FN6OS/c20-15-4-8-17(9-5-15)27-12-18-23-24-19(26(18)21)28-13-14-2-6-16(7-3-14)25-11-1-10-22-25/h1-11H,12-13,21H2
InChIKeyROGLIGQHTNBDQK-UHFFFAOYSA-N
XLogP3.19
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 37098613
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-(2,4-dimethoxyphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 9380961
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24630165
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 35718851) is 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(COc2ccc(F)cc2)nnc1SCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ROGLIGQHTNBDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c20-15-4-8-17(9-5-15)27-12-18-23-24-19(26(18)21)28-13-14-2-6-16(7-3-14)25-11-1-10-22-25/h1-11H,12-13,21H2.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 396.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 35718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).