[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone

C20H22N6O — CID 66929941

IUPAC[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(N)nc2Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H22N6O/c1-14-4-6-15(7-5-14)18(27)26-20(23-19(21)24-26)22-16-8-10-17(11-9-16)25-12-2-3-13-25/h4-11H,2-3,12-13H2,1H3,(H3,21,22,23,24)
InChIKeyOICLITBWVGAWMB-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.20
Rot. Bonds4

About [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone

[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 66929941) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID66929941
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(N)nc2Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H22N6O/c1-14-4-6-15(7-5-14)18(27)26-20(23-19(21)24-26)22-16-8-10-17(11-9-16)25-12-2-3-13-25/h4-11H,2-3,12-13H2,1H3,(H3,21,22,23,24)
InChIKeyOICLITBWVGAWMB-UHFFFAOYSA-N
XLogP3.20
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 66929941) is [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(N)nc2Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is OICLITBWVGAWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-4-6-15(7-5-14)18(27)26-20(23-19(21)24-26)22-16-8-10-17(11-9-16)25-12-2-3-13-25/h4-11H,2-3,12-13H2,1H3,(H3,21,22,23,24).
What are the key properties of [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 362.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 66929941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).