[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium

C16H14ClFN5O3+ — CID 142056927

IUPAC[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium
SMILESCN(c1ccc(F)c(Cl)c1)c1ncnc(Nc2cc(O)c(O)c([OH2+])c2)n1
InChIInChI=1S/C16H13ClFN5O3/c1-23(9-2-3-11(18)10(17)6-9)16-20-7-19-15(22-16)21-8-4-12(24)14(26)13(25)5-8/h2-7,24-26H,1H3,(H,19,20,21,22)/p+1
InChIKeyHVVMHUNPVGGOIS-UHFFFAOYSA-O
MW378.77 g/mol
LogP3.02
Rot. Bonds4

About [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium

[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium (PubChem CID 142056927) has the molecular formula C16H14ClFN5O3+ and a molecular weight of 378.77 g/mol. Its IUPAC name is [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium.

Molecular Properties

Compound Name[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium
PubChem CID142056927
Molecular FormulaC16H14ClFN5O3+
Molecular Weight378.77 g/mol
Exact Mass378.08
IUPAC Name[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium
SMILESCN(c1ccc(F)c(Cl)c1)c1ncnc(Nc2cc(O)c(O)c([OH2+])c2)n1
InChIInChI=1S/C16H13ClFN5O3/c1-23(9-2-3-11(18)10(17)6-9)16-20-7-19-15(22-16)21-8-4-12(24)14(26)13(25)5-8/h2-7,24-26H,1H3,(H,19,20,21,22)/p+1
InChIKeyHVVMHUNPVGGOIS-UHFFFAOYSA-O
XLogP3.02
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium with MolForge

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

Launch Full Analysis

Related Compounds

4-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23536028
2-N-(3-chlorophenyl)-2-N-methyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 23536510
2-N-(3-chlorophenyl)-4-N-(3-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536489
2-N-(4-methoxyphenyl)-2-N-methyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536634
4-N-(1-benzylindazol-5-yl)-2-N-(3,4-dichlorophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536251
methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
CID 23536188
N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
CID 91449820
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
2-N-(4-chlorophenyl)-2-N-propyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536613
bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline
CID 158113183
2-N-(4-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-(3-phenylprop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 74060481
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium?
The IUPAC name of [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium (CID 142056927) is [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium.
What is the SMILES notation for [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium?
The canonical SMILES for [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium is CN(c1ccc(F)c(Cl)c1)c1ncnc(Nc2cc(O)c(O)c([OH2+])c2)n1.
What is the InChIKey of [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium?
The InChIKey is HVVMHUNPVGGOIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13ClFN5O3/c1-23(9-2-3-11(18)10(17)6-9)16-20-7-19-15(22-16)21-8-4-12(24)14(26)13(25)5-8/h2-7,24-26H,1H3,(H,19,20,21,22)/p+1.
What are the key properties of [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium?
[5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium has a molecular weight of 378.77 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-chloro-4-fluoro-N-methylanilino)-1,3,5-triazin-2-yl]amino]-2,3-dihydroxyphenyl]oxidanium is sourced from PubChem (CID 142056927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).