N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C13H15N7 — CID 106282346

IUPACN-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)c1ncn[nH]1
InChIInChI=1S/C13H15N7/c1-10(13-15-9-16-18-13)14-7-11-8-17-20(19-11)12-5-3-2-4-6-12/h2-6,8-10,14H,7H2,1H3,(H,15,16,18)
InChIKeyMXEANXNJFVSTET-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.24
Rot. Bonds5

About N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 106282346) has the molecular formula C13H15N7 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID106282346
Molecular FormulaC13H15N7
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC NameN-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)c1ncn[nH]1
InChIInChI=1S/C13H15N7/c1-10(13-15-9-16-18-13)14-7-11-8-17-20(19-11)12-5-3-2-4-6-12/h2-6,8-10,14H,7H2,1H3,(H,15,16,18)
InChIKeyMXEANXNJFVSTET-UHFFFAOYSA-N
XLogP1.24
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 106282346) is N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(NCc1cnn(-c2ccccc2)n1)c1ncn[nH]1.
What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is MXEANXNJFVSTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7/c1-10(13-15-9-16-18-13)14-7-11-8-17-20(19-11)12-5-3-2-4-6-12/h2-6,8-10,14H,7H2,1H3,(H,15,16,18).
What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 269.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyltriazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 106282346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).