4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide

C8H11F3N4OS — CID 91788198

IUPAC4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCSc1ncn[nH]1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)2-1-6(16)12-3-4-17-7-13-5-14-15-7/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyTWNPNCUENDOBON-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.36
Rot. Bonds6

About 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide

4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide (PubChem CID 91788198) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide
PubChem CID91788198
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCSc1ncn[nH]1
InChIInChI=1S/C8H11F3N4OS/c9-8(10,11)2-1-6(16)12-3-4-17-7-13-5-14-15-7/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyTWNPNCUENDOBON-UHFFFAOYSA-N
XLogP1.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 709291
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3303284
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7977613
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 8706274
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 60356822
N-(2-methylpropyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 35699863
1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 39928745
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
(2R)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785040
(2S)-N-cyclopentyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706489
N-cyclopentyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706801

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide (CID 91788198) is 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide is O=C(CCC(F)(F)F)NCCSc1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide?
The InChIKey is TWNPNCUENDOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c9-8(10,11)2-1-6(16)12-3-4-17-7-13-5-14-15-7/h5H,1-4H2,(H,12,16)(H,13,14,15).
What are the key properties of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide?
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide has a molecular weight of 268.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 91788198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).