N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide

C12H14N4O3S — CID 638894

IUPACN-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccs2)N1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-7(17)13-12-14-16(9(3)19)11(15(12)8(2)18)10-5-4-6-20-10/h4-6,11H,1-3H3,(H,13,14,17)/t11-/m1/s1
InChIKeyGJBNTCYKHKQOBA-LLVKDONJSA-N
MW294.34 g/mol
LogP0.86
Rot. Bonds1

About N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide

N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide (PubChem CID 638894) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide
PubChem CID638894
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccs2)N1C(C)=O
InChIInChI=1S/C12H14N4O3S/c1-7(17)13-12-14-16(9(3)19)11(15(12)8(2)18)10-5-4-6-20-10/h4-6,11H,1-3H3,(H,13,14,17)/t11-/m1/s1
InChIKeyGJBNTCYKHKQOBA-LLVKDONJSA-N
XLogP0.86
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide (CID 638894) is N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@H](c2cccs2)N1C(C)=O.
What is the InChIKey of N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is GJBNTCYKHKQOBA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(17)13-12-14-16(9(3)19)11(15(12)8(2)18)10-5-4-6-20-10/h4-6,11H,1-3H3,(H,13,14,17)/t11-/m1/s1.
What are the key properties of N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide?
N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 294.34 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,4-diacetyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 638894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).