cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid

C23H35Cl2N5O8 — CID 73437652

IUPACcyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C9H7Cl2N5.C8H16O2.C6H12O6/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-3-5-7(6-4-2)8(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3H,(H4,12,13,14,16);7H,3-6H2,1-2H3,(H,9,10);1-12H
InChIKeyPUIWGAVFILCLRW-UHFFFAOYSA-N
MW580.47 g/mol
LogP0.46
Rot. Bonds6

About cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid

cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid (PubChem CID 73437652) has the molecular formula C23H35Cl2N5O8 and a molecular weight of 580.47 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
PubChem CID73437652
Molecular FormulaC23H35Cl2N5O8
Molecular Weight580.47 g/mol
Exact Mass579.19
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C9H7Cl2N5.C8H16O2.C6H12O6/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-3-5-7(6-4-2)8(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3H,(H4,12,13,14,16);7H,3-6H2,1-2H3,(H,9,10);1-12H
InChIKeyPUIWGAVFILCLRW-UHFFFAOYSA-N
XLogP0.46
TPSA249.39 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 50.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid with MolForge

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Related Compounds

6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 66873404
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
CID 118166248
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
CID 118166347
4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
CID 147018459
6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
CID 158135296
N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
CID 126643299
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11421678
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
6-(2,3-dichlorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 160542934
6-(2,3-dichlorophenyl)-3-ethyl-5-methylpyrazine-2-carboxylic acid
CID 175462958
3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118166042
2-[[6-amino-3-bromo-5-(2,3-dichlorophenyl)pyrazin-2-yl]amino]ethyl carbamate
CID 175443022

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid (CID 73437652) is cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid is CCCC(CCC)C(=O)O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid?
The InChIKey is PUIWGAVFILCLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5.C8H16O2.C6H12O6/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-3-5-7(6-4-2)8(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3H,(H4,12,13,14,16);7H,3-6H2,1-2H3,(H,9,10);1-12H.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid?
cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid has a molecular weight of 580.47 g/mol, XLogP of 0.46, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid is sourced from PubChem (CID 73437652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).