1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C19H21F2N5O — CID 11617693

IUPAC1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(N)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H21F2N5O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11,22H2,1H3
InChIKeyVHJQQKYALMQTIA-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.16
Rot. Bonds7

About 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 11617693) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID11617693
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(N)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H21F2N5O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11,22H2,1H3
InChIKeyVHJQQKYALMQTIA-UHFFFAOYSA-N
XLogP2.16
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol 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 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 11617693) is 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(N)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is VHJQQKYALMQTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21/h2-8,12-13,27H,9-11,22H2,1H3.
What are the key properties of 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 373.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 11617693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).