(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone

C8H9N5O — CID 130508831

IUPAC(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCn1cnc(C(=O)c2ncn[nH]2)c1
InChIInChI=1S/C8H9N5O/c1-2-13-3-6(10-5-13)7(14)8-9-4-11-12-8/h3-5H,2H2,1H3,(H,9,11,12)
InChIKeyXWRYXWXHDCOYQP-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.25
Rot. Bonds3

About (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone

(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 130508831) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID130508831
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCn1cnc(C(=O)c2ncn[nH]2)c1
InChIInChI=1S/C8H9N5O/c1-2-13-3-6(10-5-13)7(14)8-9-4-11-12-8/h3-5H,2H2,1H3,(H,9,11,12)
InChIKeyXWRYXWXHDCOYQP-UHFFFAOYSA-N
XLogP0.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 130508831) is (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone is CCn1cnc(C(=O)c2ncn[nH]2)c1.
What is the InChIKey of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is XWRYXWXHDCOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-2-13-3-6(10-5-13)7(14)8-9-4-11-12-8/h3-5H,2H2,1H3,(H,9,11,12).
What are the key properties of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 191.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 130508831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).