[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine

C17H16N4O2 — CID 94943131

IUPAC[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
SMILESNCc1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O2/c18-9-14-17(13-6-7-15-16(8-13)23-11-22-15)21(20-19-14)10-12-4-2-1-3-5-12/h1-8H,9-11,18H2
InChIKeySLGBBZCCPUDFCU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.18
Rot. Bonds4

About [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine

[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine (PubChem CID 94943131) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
PubChem CID94943131
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
SMILESNCc1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O2/c18-9-14-17(13-6-7-15-16(8-13)23-11-22-15)21(20-19-14)10-12-4-2-1-3-5-12/h1-8H,9-11,18H2
InChIKeySLGBBZCCPUDFCU-UHFFFAOYSA-N
XLogP2.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyl-5-pyridin-4-yltriazol-4-yl)methanamine
CID 82203160
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
CID 82203156
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol
CID 127028998
(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
1-benzyl-4-ethyl-5-phenyltriazole
CID 123573557
4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
CID 10945800
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
[1-[(2-chlorophenyl)methyl]-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82203445
[5-(2-chlorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 94943191
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine (CID 94943131) is [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine is NCc1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine?
The InChIKey is SLGBBZCCPUDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-9-14-17(13-6-7-15-16(8-13)23-11-22-15)21(20-19-14)10-12-4-2-1-3-5-12/h1-8H,9-11,18H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine?
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine has a molecular weight of 308.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine is sourced from PubChem (CID 94943131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).