N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

C13H16N4O2 — CID 2215585

IUPACN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESC=CCOc1c(CNc2ncn[nH]2)cccc1OC
InChIInChI=1S/C13H16N4O2/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-14-13-15-9-16-17-13/h3-6,9H,1,7-8H2,2H3,(H2,14,15,16,17)
InChIKeyPVYPXDBGCCUXHG-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.99
Rot. Bonds7

About N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2215585) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID2215585
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESC=CCOc1c(CNc2ncn[nH]2)cccc1OC
InChIInChI=1S/C13H16N4O2/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-14-13-15-9-16-17-13/h3-6,9H,1,7-8H2,2H3,(H2,14,15,16,17)
InChIKeyPVYPXDBGCCUXHG-UHFFFAOYSA-N
XLogP1.99
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethoxy-3-methoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 834552
N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834669
N-[(2-ethoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 2193446
N-[(2,3-dimethoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725752
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
N-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 585536
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178
2-Methoxy-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 950750
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725748
N-(2,3-dimethoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 4725750
N-[(3-ethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725757

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 2215585) is N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is C=CCOc1c(CNc2ncn[nH]2)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PVYPXDBGCCUXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-7-19-12-10(5-4-6-11(12)18-2)8-14-13-15-9-16-17-13/h3-6,9H,1,7-8H2,2H3,(H2,14,15,16,17).
What are the key properties of N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 260.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2215585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).