5-butoxy-3-chloro-1,2,4-triazine

C7H10ClN3O — CID 114998193

IUPAC5-butoxy-3-chloro-1,2,4-triazine
SMILESCCCCOc1cnnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c1-2-3-4-12-6-5-9-11-7(8)10-6/h5H,2-4H2,1H3
InChIKeyWPEPGHLSSDKWAB-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.70
Rot. Bonds4

About 5-butoxy-3-chloro-1,2,4-triazine

5-butoxy-3-chloro-1,2,4-triazine (PubChem CID 114998193) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-butoxy-3-chloro-1,2,4-triazine.

Molecular Properties

Compound Name5-butoxy-3-chloro-1,2,4-triazine
PubChem CID114998193
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name5-butoxy-3-chloro-1,2,4-triazine
SMILESCCCCOc1cnnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c1-2-3-4-12-6-5-9-11-7(8)10-6/h5H,2-4H2,1H3
InChIKeyWPEPGHLSSDKWAB-UHFFFAOYSA-N
XLogP1.70
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-1,2,4-triazine
CID 12264928
6-Methoxy-1,2,4-triazine
CID 18622372
3,5-Dimethoxy-1,2,4-triazine
CID 15618515
5-Ethoxy-1,2,4-triazine
CID 129743206
6-Ethoxy-1,2,4-triazine
CID 134989877
3-Chloro-5-(2,2,2-trifluoroethoxy)-1,2,4-triazine
CID 114999308
3-Chloro-5-(2,2,3,3-tetrafluoropropoxy)-1,2,4-triazine
CID 115000075
3,5-Dimethoxy-1-methyl-1,2,4-triazin-1-ium iodide
CID 9993954
6-(Neopentyloxy)-1,2,4-triazine
CID 6415766
3-Amino-5-ethoxy-1,2,4-triazine
CID 13604912
5-Propan-2-yloxy-1,2,4-triazine
CID 59139279
Ethane;5-methoxy-1,2,4-triazine
CID 143523036

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-chloro-1,2,4-triazine?
The IUPAC name of 5-butoxy-3-chloro-1,2,4-triazine (CID 114998193) is 5-butoxy-3-chloro-1,2,4-triazine.
What is the SMILES notation for 5-butoxy-3-chloro-1,2,4-triazine?
The canonical SMILES for 5-butoxy-3-chloro-1,2,4-triazine is CCCCOc1cnnc(Cl)n1.
What is the InChIKey of 5-butoxy-3-chloro-1,2,4-triazine?
The InChIKey is WPEPGHLSSDKWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-2-3-4-12-6-5-9-11-7(8)10-6/h5H,2-4H2,1H3.
What are the key properties of 5-butoxy-3-chloro-1,2,4-triazine?
5-butoxy-3-chloro-1,2,4-triazine has a molecular weight of 187.63 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-chloro-1,2,4-triazine is sourced from PubChem (CID 114998193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).