5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine

C13H18N4O2 — CID 170147987

IUPAC5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine
SMILESCC(C)OCCOc1cccc(-c2n[nH]nc2N)c1
InChIInChI=1S/C13H18N4O2/c1-9(2)18-6-7-19-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-5,8-9H,6-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyVNNBMKFVENYFFG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.86
Rot. Bonds6

About 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine

5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine (PubChem CID 170147987) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine
PubChem CID170147987
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine
SMILESCC(C)OCCOc1cccc(-c2n[nH]nc2N)c1
InChIInChI=1S/C13H18N4O2/c1-9(2)18-6-7-19-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-5,8-9H,6-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyVNNBMKFVENYFFG-UHFFFAOYSA-N
XLogP1.86
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole
CID 155654766
N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine
CID 170147328
5-[3-[(2,4-difluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
CID 170147375
5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
CID 170147376
5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine
CID 170147911
5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazol-4-amine
CID 170147985
5-[3-[2-(2-fluorophenyl)ethoxy]phenyl]-2H-triazol-4-amine
CID 170147989
5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine
CID 170148017
5-(3-methoxyphenyl)-1H-pyrazole-3,4-diamine
CID 23298702
5-(3-propan-2-yloxyphenyl)-1H-pyrazol-3-amine
CID 62919984
2-[4-(5-amino-2H-triazol-4-yl)phenoxy]acetic acid
CID 70797019
4-(4-Methoxyphenyl)-1H-1,2,3-triazol-5-amine
CID 85745682

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine (CID 170147987) is 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine is CC(C)OCCOc1cccc(-c2n[nH]nc2N)c1.
What is the InChIKey of 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine?
The InChIKey is VNNBMKFVENYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(2)18-6-7-19-11-5-3-4-10(8-11)12-13(14)16-17-15-12/h3-5,8-9H,6-7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine?
5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine has a molecular weight of 262.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-propan-2-yloxyethoxy)phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).