4-(isocyanomethyl)-5-methyl-2-phenyltriazole

C11H10N4 — CID 138967279

IUPAC4-(isocyanomethyl)-5-methyl-2-phenyltriazole
SMILES[C-]#[N+]Cc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C11H10N4/c1-9-11(8-12-2)14-15(13-9)10-6-4-3-5-7-10/h3-7H,8H2,1H3
InChIKeyOUGBAMWRUUIOOY-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.00
Rot. Bonds2

About 4-(isocyanomethyl)-5-methyl-2-phenyltriazole

4-(isocyanomethyl)-5-methyl-2-phenyltriazole (PubChem CID 138967279) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-(isocyanomethyl)-5-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-(isocyanomethyl)-5-methyl-2-phenyltriazole
PubChem CID138967279
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name4-(isocyanomethyl)-5-methyl-2-phenyltriazole
SMILES[C-]#[N+]Cc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C11H10N4/c1-9-11(8-12-2)14-15(13-9)10-6-4-3-5-7-10/h3-7H,8H2,1H3
InChIKeyOUGBAMWRUUIOOY-UHFFFAOYSA-N
XLogP2.00
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-5-methyl-2-phenyltriazole?
The IUPAC name of 4-(isocyanomethyl)-5-methyl-2-phenyltriazole (CID 138967279) is 4-(isocyanomethyl)-5-methyl-2-phenyltriazole.
What is the SMILES notation for 4-(isocyanomethyl)-5-methyl-2-phenyltriazole?
The canonical SMILES for 4-(isocyanomethyl)-5-methyl-2-phenyltriazole is [C-]#[N+]Cc1nn(-c2ccccc2)nc1C.
What is the InChIKey of 4-(isocyanomethyl)-5-methyl-2-phenyltriazole?
The InChIKey is OUGBAMWRUUIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-9-11(8-12-2)14-15(13-9)10-6-4-3-5-7-10/h3-7H,8H2,1H3.
What are the key properties of 4-(isocyanomethyl)-5-methyl-2-phenyltriazole?
4-(isocyanomethyl)-5-methyl-2-phenyltriazole has a molecular weight of 198.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-5-methyl-2-phenyltriazole is sourced from PubChem (CID 138967279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).