ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal

C11H21N3O — CID 145177632

IUPACethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal
SMILESCC.CC(C)Cn1cnnc1CCC=O
InChIInChI=1S/C9H15N3O.C2H6/c1-8(2)6-12-7-10-11-9(12)4-3-5-13;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3
InChIKeyRSXFVEWVLNRDLJ-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.09
Rot. Bonds5

About ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal

ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal (PubChem CID 145177632) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal.

Molecular Properties

Compound Nameethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal
PubChem CID145177632
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Nameethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal
SMILESCC.CC(C)Cn1cnnc1CCC=O
InChIInChI=1S/C9H15N3O.C2H6/c1-8(2)6-12-7-10-11-9(12)4-3-5-13;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3
InChIKeyRSXFVEWVLNRDLJ-UHFFFAOYSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.09
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 ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal?
The IUPAC name of ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal (CID 145177632) is ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal.
What is the SMILES notation for ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal?
The canonical SMILES for ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal is CC.CC(C)Cn1cnnc1CCC=O.
What is the InChIKey of ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal?
The InChIKey is RSXFVEWVLNRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.C2H6/c1-8(2)6-12-7-10-11-9(12)4-3-5-13;1-2/h5,7-8H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal?
ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal has a molecular weight of 211.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanal is sourced from PubChem (CID 145177632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).