3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline

C27H42N4O3 — CID 144615317

IUPAC3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline
SMILESCC(O)CC1CC(c2nnc(C(CCO)C(C)C=O)n2C2CC2)C1.CNc1ccc(C)cc1C
InChIInChI=1S/C18H29N3O3.C9H13N/c1-11(10-23)16(5-6-22)18-20-19-17(21(18)15-3-4-15)14-8-13(9-14)7-12(2)24;1-7-4-5-9(10-3)8(2)6-7/h10-16,22,24H,3-9H2,1-2H3;4-6,10H,1-3H3
InChIKeyGRXBAFDGMFBAGR-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.52
Rot. Bonds10

About 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline

3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline (PubChem CID 144615317) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline
PubChem CID144615317
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline
SMILESCC(O)CC1CC(c2nnc(C(CCO)C(C)C=O)n2C2CC2)C1.CNc1ccc(C)cc1C
InChIInChI=1S/C18H29N3O3.C9H13N/c1-11(10-23)16(5-6-22)18-20-19-17(21(18)15-3-4-15)14-8-13(9-14)7-12(2)24;1-7-4-5-9(10-3)8(2)6-7/h10-16,22,24H,3-9H2,1-2H3;4-6,10H,1-3H3
InChIKeyGRXBAFDGMFBAGR-UHFFFAOYSA-N
XLogP4.52
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline (CID 144615317) is 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline is CC(O)CC1CC(c2nnc(C(CCO)C(C)C=O)n2C2CC2)C1.CNc1ccc(C)cc1C.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline?
The InChIKey is GRXBAFDGMFBAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C9H13N/c1-11(10-23)16(5-6-22)18-20-19-17(21(18)15-3-4-15)14-8-13(9-14)7-12(2)24;1-7-4-5-9(10-3)8(2)6-7/h10-16,22,24H,3-9H2,1-2H3;4-6,10H,1-3H3.
What are the key properties of 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline?
3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline has a molecular weight of 470.66 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline is sourced from PubChem (CID 144615317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).