1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine

C12H14N4O2 — CID 82479327

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N4O2/c1-13-5-12-15-14-7-16(12)6-9-2-3-10-11(4-9)18-8-17-10/h2-4,7,13H,5-6,8H2,1H3
InChIKeyWSMGBBRHDJBPBM-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.77
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine

1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 82479327) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID82479327
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N4O2/c1-13-5-12-15-14-7-16(12)6-9-2-3-10-11(4-9)18-8-17-10/h2-4,7,13H,5-6,8H2,1H3
InChIKeyWSMGBBRHDJBPBM-UHFFFAOYSA-N
XLogP0.77
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82471565
4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 61003197
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111518571
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111844665
1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride
CID 18670780
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;1-(furan-2-yl)-N-methylmethanamine
CID 159683167
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 82479327) is 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1nncn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is WSMGBBRHDJBPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-13-5-12-15-14-7-16(12)6-9-2-3-10-11(4-9)18-8-17-10/h2-4,7,13H,5-6,8H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 246.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 82479327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).