3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline

C14H20N4O — CID 103033714

IUPAC3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
SMILESCOC(C)(C)CCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C14H20N4O/c1-14(2,19-3)7-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyLDLOHZIGWSVCKQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.34
Rot. Bonds5

About 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline

3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 103033714) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
PubChem CID103033714
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
SMILESCOC(C)(C)CCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C14H20N4O/c1-14(2,19-3)7-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyLDLOHZIGWSVCKQ-UHFFFAOYSA-N
XLogP2.34
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.34
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-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
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-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
CID 103033697
4-(3-iodophenyl)-1-(3-methoxy-3-methylbutyl)pyrazole
CID 103019466
1-ethyl-3-(3-ethylphenyl)-1,2,4-triazole
CID 70871357
4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine
CID 103033703

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline (CID 103033714) is 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline is COC(C)(C)CCn1cnc(-c2cccc(N)c2)n1.
What is the InChIKey of 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is LDLOHZIGWSVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,19-3)7-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline?
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 260.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 103033714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).