2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C11H11F3N4O2S — CID 7816132

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccco1
InChIInChI=1S/C11H11F3N4O2S/c1-18-9(7-3-2-4-20-7)16-17-10(18)21-5-8(19)15-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyQYRVROCPDNHUMK-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.85
Rot. Bonds5

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7816132) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7816132
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccco1
InChIInChI=1S/C11H11F3N4O2S/c1-18-9(7-3-2-4-20-7)16-17-10(18)21-5-8(19)15-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyQYRVROCPDNHUMK-UHFFFAOYSA-N
XLogP1.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 7816132) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QYRVROCPDNHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-18-9(7-3-2-4-20-7)16-17-10(18)21-5-8(19)15-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,19).
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 320.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 7816132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).