3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline

C10H12N4O — CID 82469969

IUPAC3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline
SMILESNc1cccc(OCCc2ncn[nH]2)c1
InChIInChI=1S/C10H12N4O/c11-8-2-1-3-9(6-8)15-5-4-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14)
InChIKeyRFHDCYLXDVWJGF-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.01
Rot. Bonds4

About 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline

3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline (PubChem CID 82469969) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline
PubChem CID82469969
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline
SMILESNc1cccc(OCCc2ncn[nH]2)c1
InChIInChI=1S/C10H12N4O/c11-8-2-1-3-9(6-8)15-5-4-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14)
InChIKeyRFHDCYLXDVWJGF-UHFFFAOYSA-N
XLogP1.01
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 80503815
2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
CID 82474779
3-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82474930
3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281064
5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 58490953
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64517241
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-(5-fluoropentoxy)aniline
CID 66646082
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475291
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
CID 63771862

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline (CID 82469969) is 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline is Nc1cccc(OCCc2ncn[nH]2)c1.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline?
The InChIKey is RFHDCYLXDVWJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c11-8-2-1-3-9(6-8)15-5-4-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline?
3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline has a molecular weight of 204.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline is sourced from PubChem (CID 82469969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).