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

C10H10N6 — CID 598971

IUPAC4-(azidomethyl)-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CN=[N+]=[N-]
InChIInChI=1S/C10H10N6/c1-8-10(7-12-15-11)14-16(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCRHUPJMVYIDXOF-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.39
Rot. Bonds3

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

4-(azidomethyl)-5-methyl-2-phenyltriazole (PubChem CID 598971) has the molecular formula C10H10N6 and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-(azidomethyl)-5-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-(azidomethyl)-5-methyl-2-phenyltriazole
PubChem CID598971
Molecular FormulaC10H10N6
Molecular Weight214.23 g/mol
Exact Mass214.10
IUPAC Name4-(azidomethyl)-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CN=[N+]=[N-]
InChIInChI=1S/C10H10N6/c1-8-10(7-12-15-11)14-16(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCRHUPJMVYIDXOF-UHFFFAOYSA-N
XLogP2.39
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-5-methyl-2-phenyltriazole?
The IUPAC name of 4-(azidomethyl)-5-methyl-2-phenyltriazole (CID 598971) is 4-(azidomethyl)-5-methyl-2-phenyltriazole.
What is the SMILES notation for 4-(azidomethyl)-5-methyl-2-phenyltriazole?
The canonical SMILES for 4-(azidomethyl)-5-methyl-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1CN=[N+]=[N-].
What is the InChIKey of 4-(azidomethyl)-5-methyl-2-phenyltriazole?
The InChIKey is CRHUPJMVYIDXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6/c1-8-10(7-12-15-11)14-16(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 4-(azidomethyl)-5-methyl-2-phenyltriazole?
4-(azidomethyl)-5-methyl-2-phenyltriazole has a molecular weight of 214.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-5-methyl-2-phenyltriazole is sourced from PubChem (CID 598971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).