4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

C10H12N4 — CID 59974876

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2ccc(N)cc2)n1
InChIInChI=1S/C10H12N4/c1-7-12-8(2)14(13-7)10-5-3-9(11)4-6-10/h3-6H,11H2,1-2H3
InChIKeyGJUIITJXPDKBNA-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.47
Rot. Bonds1

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (PubChem CID 59974876) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
PubChem CID59974876
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2ccc(N)cc2)n1
InChIInChI=1S/C10H12N4/c1-7-12-8(2)14(13-7)10-5-3-9(11)4-6-10/h3-6H,11H2,1-2H3
InChIKeyGJUIITJXPDKBNA-UHFFFAOYSA-N
XLogP1.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (CID 59974876) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is Cc1nc(C)n(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is GJUIITJXPDKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-7-12-8(2)14(13-7)10-5-3-9(11)4-6-10/h3-6H,11H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 188.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 59974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).