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

C8H11N5S — CID 86790385

IUPAC1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1CSc1ncnn1C
InChIInChI=1S/C8H11N5S/c1-12-4-3-9-7(12)5-14-8-10-6-11-13(8)2/h3-4,6H,5H2,1-2H3
InChIKeyAZAHWHKERHURLR-UHFFFAOYSA-N
MW209.28 g/mol
LogP0.84
Rot. Bonds3

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

1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 86790385) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID86790385
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1CSc1ncnn1C
InChIInChI=1S/C8H11N5S/c1-12-4-3-9-7(12)5-14-8-10-6-11-13(8)2/h3-4,6H,5H2,1-2H3
InChIKeyAZAHWHKERHURLR-UHFFFAOYSA-N
XLogP0.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (CID 86790385) is 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is Cn1ccnc1CSc1ncnn1C.
What is the InChIKey of 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AZAHWHKERHURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-12-4-3-9-7(12)5-14-8-10-6-11-13(8)2/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 209.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 86790385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).