5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine

C10H10N4O3 — CID 163306861

IUPAC5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc2c(cc1-c1nc(N)n[nH]1)OCO2
InChIInChI=1S/C10H10N4O3/c1-15-6-3-8-7(16-4-17-8)2-5(6)9-12-10(11)14-13-9/h2-3H,4H2,1H3,(H3,11,12,13,14)
InChIKeyJWUNAJVBEZYQCI-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.79
Rot. Bonds2

About 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine

5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 163306861) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
PubChem CID163306861
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc2c(cc1-c1nc(N)n[nH]1)OCO2
InChIInChI=1S/C10H10N4O3/c1-15-6-3-8-7(16-4-17-8)2-5(6)9-12-10(11)14-13-9/h2-3H,4H2,1H3,(H3,11,12,13,14)
InChIKeyJWUNAJVBEZYQCI-UHFFFAOYSA-N
XLogP0.79
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-methoxy-1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 163307237
5-(4-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 169499779
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
CID 157011122
5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 115412365
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
3-(6-methoxy-1,3-benzodioxol-5-yl)pyridin-4-amine
CID 162632386
6-(6-methoxy-1,3-benzodioxol-5-yl)-N,N-dimethylpyrazine-2-carboxamide
CID 162625904
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 106818724
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
5-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 81283303
5-(6-methoxy-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 162636292

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine (CID 163306861) is 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine is COc1cc2c(cc1-c1nc(N)n[nH]1)OCO2.
What is the InChIKey of 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JWUNAJVBEZYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-15-6-3-8-7(16-4-17-8)2-5(6)9-12-10(11)14-13-9/h2-3H,4H2,1H3,(H3,11,12,13,14).
What are the key properties of 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine?
5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 234.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 163306861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).