1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole

C7H9N5 — CID 66142170

IUPAC1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1cncc1Cn1cncn1
InChIInChI=1S/C7H9N5/c1-11-5-8-2-7(11)3-12-6-9-4-10-12/h2,4-6H,3H2,1H3
InChIKeyWBJXCOPHAXASJP-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.06
Rot. Bonds2

About 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole

1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole (PubChem CID 66142170) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole
PubChem CID66142170
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1cncc1Cn1cncn1
InChIInChI=1S/C7H9N5/c1-11-5-8-2-7(11)3-12-6-9-4-10-12/h2,4-6H,3H2,1H3
InChIKeyWBJXCOPHAXASJP-UHFFFAOYSA-N
XLogP0.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole (CID 66142170) is 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole is Cn1cncc1Cn1cncn1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole?
The InChIKey is WBJXCOPHAXASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-11-5-8-2-7(11)3-12-6-9-4-10-12/h2,4-6H,3H2,1H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole?
1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole has a molecular weight of 163.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 66142170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).