3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline

C15H20N4O — CID 116521790

IUPAC3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
SMILESCC1(C)CCC(Cn2cnc(-c3cccc(N)c3)n2)O1
InChIInChI=1S/C15H20N4O/c1-15(2)7-6-13(20-15)9-19-10-17-14(18-19)11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9,16H2,1-2H3
InChIKeyPTULJLPTDHHHIH-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.48
Rot. Bonds3

About 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline

3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 116521790) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
PubChem CID116521790
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
SMILESCC1(C)CCC(Cn2cnc(-c3cccc(N)c3)n2)O1
InChIInChI=1S/C15H20N4O/c1-15(2)7-6-13(20-15)9-19-10-17-14(18-19)11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9,16H2,1-2H3
InChIKeyPTULJLPTDHHHIH-UHFFFAOYSA-N
XLogP2.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[[cyclopropyl-[(5,5-dimethyloxolan-2-yl)methyl]amino]methyl]aniline
CID 116522195
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
CID 116525428
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
(5,5-dimethyloxolan-2-yl)methyl 2-(3-aminophenyl)acetate
CID 116523255
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
CID 116523265
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline (CID 116521790) is 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline is CC1(C)CCC(Cn2cnc(-c3cccc(N)c3)n2)O1.
What is the InChIKey of 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is PTULJLPTDHHHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-15(2)7-6-13(20-15)9-19-10-17-14(18-19)11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9,16H2,1-2H3.
What are the key properties of 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline?
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 272.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 116521790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).