1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole

C9H11N9 — CID 166846758

IUPAC1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole
SMILESCn1ncc(Cn2cc(Cn3cncn3)nn2)n1
InChIInChI=1S/C9H11N9/c1-16-11-2-8(14-16)3-17-4-9(13-15-17)5-18-7-10-6-12-18/h2,4,6-7H,3,5H2,1H3
InChIKeyYPUPMAIHVYNXPS-UHFFFAOYSA-N
MW245.25 g/mol
LogP-0.91
Rot. Bonds4

About 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole

1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole (PubChem CID 166846758) has the molecular formula C9H11N9 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole.

Molecular Properties

Compound Name1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole
PubChem CID166846758
Molecular FormulaC9H11N9
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole
SMILESCn1ncc(Cn2cc(Cn3cncn3)nn2)n1
InChIInChI=1S/C9H11N9/c1-16-11-2-8(14-16)3-17-4-9(13-15-17)5-18-7-10-6-12-18/h2,4,6-7H,3,5H2,1H3
InChIKeyYPUPMAIHVYNXPS-UHFFFAOYSA-N
XLogP-0.91
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(imidazol-1-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)triazole
CID 68400330
1-Ethenyl-3-(3-ethenylimidazol-4-yl)-5-(1-prop-2-enylimidazol-2-yl)-1,2,4-triazole
CID 156291946
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
CID 157326802
Methane;1,2,4-trimethylimidazole;bis(1,3,5-trimethyl-1,2,4-triazole)
CID 158272843
1,2,4-Trimethylimidazole;bis(1,3,5-trimethyl-1,2,4-triazole)
CID 158999651
5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine
CID 159729426
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole
CID 160697860
1-Propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole
CID 160804329
1-Propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)triazole
CID 168909727
1-[4-(1,2,4-Triazol-1-ylmethyl)triazol-1-yl]ethanamine
CID 170026346
N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 55072785
N-[[1-[2-(1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 55073461

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole?
The IUPAC name of 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole (CID 166846758) is 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole.
What is the SMILES notation for 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole?
The canonical SMILES for 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole is Cn1ncc(Cn2cc(Cn3cncn3)nn2)n1.
What is the InChIKey of 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole?
The InChIKey is YPUPMAIHVYNXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N9/c1-16-11-2-8(14-16)3-17-4-9(13-15-17)5-18-7-10-6-12-18/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole?
1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole has a molecular weight of 245.25 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole is sourced from PubChem (CID 166846758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).