formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine

C17H22N6O2 — CID 154909833

IUPACformic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
SMILESCN(Cc1ccccc1Cn1cccn1)Cc1nncn1C.O=CO
InChIInChI=1S/C16H20N6.CH2O2/c1-20(12-16-19-17-13-21(16)2)10-14-6-3-4-7-15(14)11-22-9-5-8-18-22;2-1-3/h3-9,13H,10-12H2,1-2H3;1H,(H,2,3)
InChIKeyXDMMFJNRGSLPTO-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.39
Rot. Bonds6

About formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine

formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine (PubChem CID 154909833) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound Nameformic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
PubChem CID154909833
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Nameformic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
SMILESCN(Cc1ccccc1Cn1cccn1)Cc1nncn1C.O=CO
InChIInChI=1S/C16H20N6.CH2O2/c1-20(12-16-19-17-13-21(16)2)10-14-6-3-4-7-15(14)11-22-9-5-8-18-22;2-1-3/h3-9,13H,10-12H2,1-2H3;1H,(H,2,3)
InChIKeyXDMMFJNRGSLPTO-UHFFFAOYSA-N
XLogP1.39
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine?
The IUPAC name of formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine (CID 154909833) is formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine.
What is the SMILES notation for formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine?
The canonical SMILES for formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine is CN(Cc1ccccc1Cn1cccn1)Cc1nncn1C.O=CO.
What is the InChIKey of formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine?
The InChIKey is XDMMFJNRGSLPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6.CH2O2/c1-20(12-16-19-17-13-21(16)2)10-14-6-3-4-7-15(14)11-22-9-5-8-18-22;2-1-3/h3-9,13H,10-12H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine?
formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine has a molecular weight of 342.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 154909833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).