2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide

C18H18N4O2S — CID 90542211

IUPAC2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-4-6-13(7-5-12)19-16(23)11-21-18(24)22(14-8-9-14)17(20-21)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23)
InChIKeyHAFDLCQZUZMQSO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide

2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide (PubChem CID 90542211) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
PubChem CID90542211
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H18N4O2S/c1-12-4-6-13(7-5-12)19-16(23)11-21-18(24)22(14-8-9-14)17(20-21)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23)
InChIKeyHAFDLCQZUZMQSO-UHFFFAOYSA-N
XLogP3.06
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 90542209
ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542260
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-ethylacetamide
CID 90542236
N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
CID 90542234
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 90542240
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117178
methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
CID 71793587
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
CID 71793580
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide (CID 90542211) is 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1.
What is the InChIKey of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is HAFDLCQZUZMQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-4-6-13(7-5-12)19-16(23)11-21-18(24)22(14-8-9-14)17(20-21)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23).
What are the key properties of 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide?
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 90542211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).