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

C10H13F3N4OS — CID 39967355

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1
InChIInChI=1S/C10H13F3N4OS/c1-6-15-16-9(17(6)7-2-3-7)19-4-8(18)14-5-10(11,12)13/h7H,2-5H2,1H3,(H,14,18)
InChIKeyJNQRAQKGXINYMB-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.69
Rot. Bonds5

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

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 39967355) has the molecular formula C10H13F3N4OS and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID39967355
Molecular FormulaC10H13F3N4OS
Molecular Weight294.30 g/mol
Exact Mass294.08
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1
InChIInChI=1S/C10H13F3N4OS/c1-6-15-16-9(17(6)7-2-3-7)19-4-8(18)14-5-10(11,12)13/h7H,2-5H2,1H3,(H,14,18)
InChIKeyJNQRAQKGXINYMB-UHFFFAOYSA-N
XLogP1.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 39967355) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JNQRAQKGXINYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4OS/c1-6-15-16-9(17(6)7-2-3-7)19-4-8(18)14-5-10(11,12)13/h7H,2-5H2,1H3,(H,14,18).
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 294.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 39967355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).