2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide

C17H21FN4OS — CID 17453806

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN4OS/c1-4-17(2,3)20-15(23)11-24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-10H,4,11H2,1-3H3,(H,20,23)(H,19,21,22)/b10-7+
InChIKeyMQWSNFBACGWAKH-JXMROGBWSA-N
MW348.45 g/mol
LogP3.51
Rot. Bonds7

About 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 17453806) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID17453806
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C17H21FN4OS/c1-4-17(2,3)20-15(23)11-24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-10H,4,11H2,1-3H3,(H,20,23)(H,19,21,22)/b10-7+
InChIKeyMQWSNFBACGWAKH-JXMROGBWSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide (CID 17453806) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is MQWSNFBACGWAKH-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-4-17(2,3)20-15(23)11-24-16-19-14(21-22-16)10-7-12-5-8-13(18)9-6-12/h5-10H,4,11H2,1-3H3,(H,20,23)(H,19,21,22)/b10-7+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 348.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 17453806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).