2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

C14H16F3N5OS — CID 46305428

IUPAC2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccccc1C(F)(F)F)n1c(N)nnc1SC
InChIInChI=1S/C14H16F3N5OS/c1-3-10(22-12(18)20-21-13(22)24-2)11(23)19-9-7-5-4-6-8(9)14(15,16)17/h4-7,10H,3H2,1-2H3,(H2,18,20)(H,19,23)
InChIKeyWZAKAJPPBLSSOZ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.19
Rot. Bonds5

About 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 46305428) has the molecular formula C14H16F3N5OS and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID46305428
Molecular FormulaC14H16F3N5OS
Molecular Weight359.38 g/mol
Exact Mass359.10
IUPAC Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C(=O)Nc1ccccc1C(F)(F)F)n1c(N)nnc1SC
InChIInChI=1S/C14H16F3N5OS/c1-3-10(22-12(18)20-21-13(22)24-2)11(23)19-9-7-5-4-6-8(9)14(15,16)17/h4-7,10H,3H2,1-2H3,(H2,18,20)(H,19,23)
InChIKeyWZAKAJPPBLSSOZ-UHFFFAOYSA-N
XLogP3.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
(2S)-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 42270893
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 4906707
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
4-amino-1-ethyl-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 65358840
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 46305428) is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(C(=O)Nc1ccccc1C(F)(F)F)n1c(N)nnc1SC.
What is the InChIKey of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WZAKAJPPBLSSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5OS/c1-3-10(22-12(18)20-21-13(22)24-2)11(23)19-9-7-5-4-6-8(9)14(15,16)17/h4-7,10H,3H2,1-2H3,(H2,18,20)(H,19,23).
What are the key properties of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 359.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 46305428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).