1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

C15H18F2N4O2 — CID 50967614

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1cnnc1CN(C)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H18F2N4O2/c1-10(2)21-9-18-19-14(21)8-20(3)7-11-4-5-12-13(6-11)23-15(16,17)22-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyUIDJGMBVEPJGCS-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.81
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 50967614) has the molecular formula C15H18F2N4O2 and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID50967614
Molecular FormulaC15H18F2N4O2
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1cnnc1CN(C)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H18F2N4O2/c1-10(2)21-9-18-19-14(21)8-20(3)7-11-4-5-12-13(6-11)23-15(16,17)22-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyUIDJGMBVEPJGCS-UHFFFAOYSA-N
XLogP2.81
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (CID 50967614) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is CC(C)n1cnnc1CN(C)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is UIDJGMBVEPJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2/c1-10(2)21-9-18-19-14(21)8-20(3)7-11-4-5-12-13(6-11)23-15(16,17)22-12/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 324.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 50967614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).