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

C12H21N3O — CID 87815513

IUPAC2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal
SMILESCCC(C=O)CCCn1ncnc1C(C)C
InChIInChI=1S/C12H21N3O/c1-4-11(8-16)6-5-7-15-12(10(2)3)13-9-14-15/h8-11H,4-7H2,1-3H3
InChIKeyRCXSASMIZSDTPG-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.41
Rot. Bonds7

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

2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal (PubChem CID 87815513) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal.

Molecular Properties

Compound Name2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal
PubChem CID87815513
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal
SMILESCCC(C=O)CCCn1ncnc1C(C)C
InChIInChI=1S/C12H21N3O/c1-4-11(8-16)6-5-7-15-12(10(2)3)13-9-14-15/h8-11H,4-7H2,1-3H3
InChIKeyRCXSASMIZSDTPG-UHFFFAOYSA-N
XLogP2.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.41
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-propan-2-yl-1,2,4-triazol-1-yl)pentanal?
The IUPAC name of 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal (CID 87815513) is 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal.
What is the SMILES notation for 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal?
The canonical SMILES for 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal is CCC(C=O)CCCn1ncnc1C(C)C.
What is the InChIKey of 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal?
The InChIKey is RCXSASMIZSDTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-11(8-16)6-5-7-15-12(10(2)3)13-9-14-15/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal?
2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal has a molecular weight of 223.32 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pentanal is sourced from PubChem (CID 87815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).