3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C11H12F3N5OS2 — CID 47074392

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCc1nc(CSCCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cs1
InChIInChI=1S/C11H12F3N5OS2/c1-6-15-7(5-22-6)4-21-3-2-8(20)16-10-17-9(18-19-10)11(12,13)14/h5H,2-4H2,1H3,(H2,16,17,18,19,20)
InChIKeyRIVZGOQYKOFRJI-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.85
Rot. Bonds6

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 47074392) has the molecular formula C11H12F3N5OS2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID47074392
Molecular FormulaC11H12F3N5OS2
Molecular Weight351.38 g/mol
Exact Mass351.04
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCc1nc(CSCCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cs1
InChIInChI=1S/C11H12F3N5OS2/c1-6-15-7(5-22-6)4-21-3-2-8(20)16-10-17-9(18-19-10)11(12,13)14/h5H,2-4H2,1H3,(H2,16,17,18,19,20)
InChIKeyRIVZGOQYKOFRJI-UHFFFAOYSA-N
XLogP2.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927799
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 104619822
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 104817411
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
N-(4-chlorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909032
N-(3-acetamidophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909116
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
4-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 120558788
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 47074392) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is Cc1nc(CSCCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RIVZGOQYKOFRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS2/c1-6-15-7(5-22-6)4-21-3-2-8(20)16-10-17-9(18-19-10)11(12,13)14/h5H,2-4H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 351.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 47074392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).