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

C6H7IN6 — CID 107058801

IUPAC3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1cc(Cn2cnc(I)n2)nn1
InChIInChI=1S/C6H7IN6/c1-12-2-5(9-11-12)3-13-4-8-6(7)10-13/h2,4H,3H2,1H3
InChIKeyWPEIUWWXPVUSGW-UHFFFAOYSA-N
MW290.07 g/mol
LogP0.06
Rot. Bonds2

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

3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole (PubChem CID 107058801) has the molecular formula C6H7IN6 and a molecular weight of 290.07 g/mol. Its IUPAC name is 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole
PubChem CID107058801
Molecular FormulaC6H7IN6
Molecular Weight290.07 g/mol
Exact Mass289.98
IUPAC Name3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1cc(Cn2cnc(I)n2)nn1
InChIInChI=1S/C6H7IN6/c1-12-2-5(9-11-12)3-13-4-8-6(7)10-13/h2,4H,3H2,1H3
InChIKeyWPEIUWWXPVUSGW-UHFFFAOYSA-N
XLogP0.06
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(1-Methylimidazol-4-yl)methyl]tetrazole
CID 19771037
1-[(3-Methylimidazol-4-yl)methyl]tetrazole
CID 19771042
5-Ethyl-1-[(3-methylimidazol-4-yl)methyl]tetrazole
CID 19771043
1-Ethyl-3-(2-methyltriazol-4-yl)-1,2,4-triazole
CID 70250351
2-[4-(Tetrazol-1-ylmethyl)triazol-1-yl]ethanamine
CID 141530368
1-Ethyl-4-(imidazol-1-ylmethyl)triazole
CID 158848349
1-[(2-Methyltriazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)triazole
CID 166846758
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
2-methyl-N-[[1-[2-(1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 55073507

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole (CID 107058801) is 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole is Cn1cc(Cn2cnc(I)n2)nn1.
What is the InChIKey of 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole?
The InChIKey is WPEIUWWXPVUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN6/c1-12-2-5(9-11-12)3-13-4-8-6(7)10-13/h2,4H,3H2,1H3.
What are the key properties of 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole?
3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole has a molecular weight of 290.07 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(1-methyltriazol-4-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 107058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).