2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal

C10H17N3O — CID 87815712

IUPAC2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal
SMILESCCC(C=O)CCCn1ncnc1C
InChIInChI=1S/C10H17N3O/c1-3-10(7-14)5-4-6-13-9(2)11-8-12-13/h7-8,10H,3-6H2,1-2H3
InChIKeyKOFBVHXAKNIHHO-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.59
Rot. Bonds6

About 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal

2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal (PubChem CID 87815712) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal
PubChem CID87815712
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal
SMILESCCC(C=O)CCCn1ncnc1C
InChIInChI=1S/C10H17N3O/c1-3-10(7-14)5-4-6-13-9(2)11-8-12-13/h7-8,10H,3-6H2,1-2H3
InChIKeyKOFBVHXAKNIHHO-UHFFFAOYSA-N
XLogP1.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal (CID 87815712) is 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal is CCC(C=O)CCCn1ncnc1C.
What is the InChIKey of 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal?
The InChIKey is KOFBVHXAKNIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-3-10(7-14)5-4-6-13-9(2)11-8-12-13/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal?
2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal has a molecular weight of 195.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(5-methyl-1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 87815712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).