ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide

C12H26N4O — CID 157037933

IUPACethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
SMILESCC.CC.CC(=O)NC(C)CCn1cncn1
InChIInChI=1S/C8H14N4O.2C2H6/c1-7(11-8(2)13)3-4-12-6-9-5-10-12;2*1-2/h5-7H,3-4H2,1-2H3,(H,11,13);2*1-2H3
InChIKeyXCNHEKVAHOZBHN-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.25
Rot. Bonds4

About ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide

ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide (PubChem CID 157037933) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
PubChem CID157037933
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Nameethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
SMILESCC.CC.CC(=O)NC(C)CCn1cncn1
InChIInChI=1S/C8H14N4O.2C2H6/c1-7(11-8(2)13)3-4-12-6-9-5-10-12;2*1-2/h5-7H,3-4H2,1-2H3,(H,11,13);2*1-2H3
InChIKeyXCNHEKVAHOZBHN-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The IUPAC name of ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide (CID 157037933) is ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide.
What is the SMILES notation for ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The canonical SMILES for ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide is CC.CC.CC(=O)NC(C)CCn1cncn1.
What is the InChIKey of ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The InChIKey is XCNHEKVAHOZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O.2C2H6/c1-7(11-8(2)13)3-4-12-6-9-5-10-12;2*1-2/h5-7H,3-4H2,1-2H3,(H,11,13);2*1-2H3.
What are the key properties of ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide has a molecular weight of 242.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide is sourced from PubChem (CID 157037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).