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

C11H14N4O2 — CID 592204

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C11H14N4O2/c1-16-9-4-3-8(5-10(9)17-2)6-12-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyRKTTWNYBIKNUOS-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.43
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 592204) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID592204
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C11H14N4O2/c1-16-9-4-3-8(5-10(9)17-2)6-12-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyRKTTWNYBIKNUOS-UHFFFAOYSA-N
XLogP1.43
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725753
1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 652386
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-(3,4-dimethoxybenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1485773
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
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
2-methoxy-4-(1H-tetrazol-1-ylmethyl)phenol
CID 690246
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 592204) is N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is COc1ccc(CNc2ncn[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is RKTTWNYBIKNUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-16-9-4-3-8(5-10(9)17-2)6-12-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 234.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 592204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).