5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine

C13H16N4O — CID 170147890

IUPAC5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine
SMILESCC(C)=CCOc1cccc(-c2n[nH]nc2N)c1
InChIInChI=1S/C13H16N4O/c1-9(2)6-7-18-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyDXZNKWCQRSYHEV-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.40
Rot. Bonds4

About 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine

5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine (PubChem CID 170147890) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine
PubChem CID170147890
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine
SMILESCC(C)=CCOc1cccc(-c2n[nH]nc2N)c1
InChIInChI=1S/C13H16N4O/c1-9(2)6-7-18-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyDXZNKWCQRSYHEV-UHFFFAOYSA-N
XLogP2.40
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethylhexoxy)phenyl]-2H-triazole
CID 145966376
4-(3-octoxyphenyl)-2H-triazole
CID 145973931
4-(3-ethoxyphenyl)-2H-triazole
CID 145973675
5-(3-Methoxy-phenyl)-4-methyl-2H-pyrazol-3-ylamine
CID 6484151
4-(3-phenoxyphenyl)-1H-1,2,3-triazole-5-carbonitrile
CID 6411993
5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122476882
5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477329
5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
CID 122478164
5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122478197
5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122478199
5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479581
5-[3-[2-(2-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479630

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine (CID 170147890) is 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine is CC(C)=CCOc1cccc(-c2n[nH]nc2N)c1.
What is the InChIKey of 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine?
The InChIKey is DXZNKWCQRSYHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(2)6-7-18-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine?
5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine has a molecular weight of 244.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylbut-2-enoxy)phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).