4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile

C17H14Cl2N6O — CID 71595759

IUPAC4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2=NC(NO)N=C(Cc3c(Cl)cccc3Cl)N2)cc1
InChIInChI=1S/C17H14Cl2N6O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(23-15)25-26)21-11-6-4-10(9-20)5-7-11/h1-7,17,25-26H,8H2,(H2,21,22,23,24)
InChIKeyUJKRVDYQCMRBKD-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.14
Rot. Bonds4

About 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71595759) has the molecular formula C17H14Cl2N6O and a molecular weight of 389.25 g/mol. Its IUPAC name is 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71595759
Molecular FormulaC17H14Cl2N6O
Molecular Weight389.25 g/mol
Exact Mass388.06
IUPAC Name4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2=NC(NO)N=C(Cc3c(Cl)cccc3Cl)N2)cc1
InChIInChI=1S/C17H14Cl2N6O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(23-15)25-26)21-11-6-4-10(9-20)5-7-11/h1-7,17,25-26H,8H2,(H2,21,22,23,24)
InChIKeyUJKRVDYQCMRBKD-UHFFFAOYSA-N
XLogP3.14
TPSA104.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71595759) is 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(NC2=NC(NO)N=C(Cc3c(Cl)cccc3Cl)N2)cc1.
What is the InChIKey of 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is UJKRVDYQCMRBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(23-15)25-26)21-11-6-4-10(9-20)5-7-11/h1-7,17,25-26H,8H2,(H2,21,22,23,24).
What are the key properties of 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 389.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71595759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).