5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole

C9H13N5 — CID 115681284

IUPAC5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2ncnn2C)c1C
InChIInChI=1S/C9H13N5/c1-7-8(2)14(6-11-7)4-9-10-5-12-13(9)3/h5-6H,4H2,1-3H3
InChIKeyIWDSGQLYAUGRLY-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.68
Rot. Bonds2

About 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole

5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole (PubChem CID 115681284) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole
PubChem CID115681284
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2ncnn2C)c1C
InChIInChI=1S/C9H13N5/c1-7-8(2)14(6-11-7)4-9-10-5-12-13(9)3/h5-6H,4H2,1-3H3
InChIKeyIWDSGQLYAUGRLY-UHFFFAOYSA-N
XLogP0.68
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole (CID 115681284) is 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole is Cc1ncn(Cc2ncnn2C)c1C.
What is the InChIKey of 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole?
The InChIKey is IWDSGQLYAUGRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-7-8(2)14(6-11-7)4-9-10-5-12-13(9)3/h5-6H,4H2,1-3H3.
What are the key properties of 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole?
5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole has a molecular weight of 191.24 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 115681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).