[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone

C25H25N5O2 — CID 89105303

IUPAC[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone
SMILESCc1cc(Nc2cccc(N)c2)ccc1C(=O)c1cc(-n2cc(CCO)nn2)ccc1C
InChIInChI=1S/C25H25N5O2/c1-16-6-8-22(30-15-21(10-11-31)28-29-30)14-24(16)25(32)23-9-7-20(12-17(23)2)27-19-5-3-4-18(26)13-19/h3-9,12-15,27,31H,10-11,26H2,1-2H3
InChIKeyDAYLSSCPMHOZIU-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.98
Rot. Bonds7

About [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone

[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone (PubChem CID 89105303) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone
PubChem CID89105303
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone
SMILESCc1cc(Nc2cccc(N)c2)ccc1C(=O)c1cc(-n2cc(CCO)nn2)ccc1C
InChIInChI=1S/C25H25N5O2/c1-16-6-8-22(30-15-21(10-11-31)28-29-30)14-24(16)25(32)23-9-7-20(12-17(23)2)27-19-5-3-4-18(26)13-19/h3-9,12-15,27,31H,10-11,26H2,1-2H3
InChIKeyDAYLSSCPMHOZIU-UHFFFAOYSA-N
XLogP3.98
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone?
The IUPAC name of [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone (CID 89105303) is [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone.
What is the SMILES notation for [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone?
The canonical SMILES for [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone is Cc1cc(Nc2cccc(N)c2)ccc1C(=O)c1cc(-n2cc(CCO)nn2)ccc1C.
What is the InChIKey of [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone?
The InChIKey is DAYLSSCPMHOZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-6-8-22(30-15-21(10-11-31)28-29-30)14-24(16)25(32)23-9-7-20(12-17(23)2)27-19-5-3-4-18(26)13-19/h3-9,12-15,27,31H,10-11,26H2,1-2H3.
What are the key properties of [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone?
[4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone has a molecular weight of 427.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoanilino)-2-methylphenyl]-[5-[4-(2-hydroxyethyl)triazol-1-yl]-2-methylphenyl]methanone is sourced from PubChem (CID 89105303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).