4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine

C15H16N6O2 — CID 1481706

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N6O2/c1-9-18-19-15(11-6-17-20(2)14(11)16)21(9)7-10-3-4-12-13(5-10)23-8-22-12/h3-6H,7-8,16H2,1-2H3
InChIKeyCGFNVHPAVWOKMC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.35
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine (PubChem CID 1481706) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
PubChem CID1481706
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N6O2/c1-9-18-19-15(11-6-17-20(2)14(11)16)21(9)7-10-3-4-12-13(5-10)23-8-22-12/h3-6H,7-8,16H2,1-2H3
InChIKeyCGFNVHPAVWOKMC-UHFFFAOYSA-N
XLogP1.35
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine (CID 1481706) is 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine is Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The InChIKey is CGFNVHPAVWOKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-9-18-19-15(11-6-17-20(2)14(11)16)21(9)7-10-3-4-12-13(5-10)23-8-22-12/h3-6H,7-8,16H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine has a molecular weight of 312.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 1481706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).