3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole

C7H9N5 — CID 78990437

IUPAC3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Cn1ccnc1
InChIInChI=1S/C7H9N5/c1-11-6-9-10-7(11)4-12-3-2-8-5-12/h2-3,5-6H,4H2,1H3
InChIKeyCDKRLUNHNUPLAO-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.06
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole

3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole (PubChem CID 78990437) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole
PubChem CID78990437
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1Cn1ccnc1
InChIInChI=1S/C7H9N5/c1-11-6-9-10-7(11)4-12-3-2-8-5-12/h2-3,5-6H,4H2,1H3
InChIKeyCDKRLUNHNUPLAO-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 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole (CID 78990437) is 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1Cn1ccnc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole?
The InChIKey is CDKRLUNHNUPLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-11-6-9-10-7(11)4-12-3-2-8-5-12/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole?
3-(imidazol-1-ylmethyl)-4-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 3-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 78990437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).