2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol

C12H13Cl2N5O — CID 118166147

IUPAC2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol
SMILESCC(CO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-6(5-20)16-12-17-11(15)10(18-19-12)7-3-2-4-8(13)9(7)14/h2-4,6,20H,5H2,1H3,(H3,15,16,17,19)
InChIKeyUIMDIPLQINOHLR-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.22
Rot. Bonds4

About 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol

2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol (PubChem CID 118166147) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol
PubChem CID118166147
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol
SMILESCC(CO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-6(5-20)16-12-17-11(15)10(18-19-12)7-3-2-4-8(13)9(7)14/h2-4,6,20H,5H2,1H3,(H3,15,16,17,19)
InChIKeyUIMDIPLQINOHLR-UHFFFAOYSA-N
XLogP2.22
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol?
The IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol (CID 118166147) is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol.
What is the SMILES notation for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol?
The canonical SMILES for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol is CC(CO)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol?
The InChIKey is UIMDIPLQINOHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-6(5-20)16-12-17-11(15)10(18-19-12)7-3-2-4-8(13)9(7)14/h2-4,6,20H,5H2,1H3,(H3,15,16,17,19).
What are the key properties of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol?
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol has a molecular weight of 314.18 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]propan-1-ol is sourced from PubChem (CID 118166147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).