4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol

C9H12N4O — CID 130657687

IUPAC4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol
SMILESCc1nnc(NCC#CCO)nc1C
InChIInChI=1S/C9H12N4O/c1-7-8(2)12-13-9(11-7)10-5-3-4-6-14/h14H,5-6H2,1-2H3,(H,10,11,13)
InChIKeyIRYARBHFPSMIKX-UHFFFAOYSA-N
MW192.22 g/mol
LogP-0.10
Rot. Bonds2

About 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol

4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol (PubChem CID 130657687) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol
PubChem CID130657687
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol
SMILESCc1nnc(NCC#CCO)nc1C
InChIInChI=1S/C9H12N4O/c1-7-8(2)12-13-9(11-7)10-5-3-4-6-14/h14H,5-6H2,1-2H3,(H,10,11,13)
InChIKeyIRYARBHFPSMIKX-UHFFFAOYSA-N
XLogP-0.10
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol?
The IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol (CID 130657687) is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol.
What is the SMILES notation for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol?
The canonical SMILES for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol is Cc1nnc(NCC#CCO)nc1C.
What is the InChIKey of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol?
The InChIKey is IRYARBHFPSMIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-7-8(2)12-13-9(11-7)10-5-3-4-6-14/h14H,5-6H2,1-2H3,(H,10,11,13).
What are the key properties of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol?
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol has a molecular weight of 192.22 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]but-2-yn-1-ol is sourced from PubChem (CID 130657687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).