N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine

C9H15ClN4 — CID 114787920

IUPACN-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NC(C)CCCl)nc1C
InChIInChI=1S/C9H15ClN4/c1-6(4-5-10)11-9-12-7(2)8(3)13-14-9/h6H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyGWPRCNWICISLSG-UHFFFAOYSA-N
MW214.70 g/mol
LogP1.92
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine

N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine (PubChem CID 114787920) has the molecular formula C9H15ClN4 and a molecular weight of 214.70 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine
PubChem CID114787920
Molecular FormulaC9H15ClN4
Molecular Weight214.70 g/mol
Exact Mass214.10
IUPAC NameN-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NC(C)CCCl)nc1C
InChIInChI=1S/C9H15ClN4/c1-6(4-5-10)11-9-12-7(2)8(3)13-14-9/h6H,4-5H2,1-3H3,(H,11,12,14)
InChIKeyGWPRCNWICISLSG-UHFFFAOYSA-N
XLogP1.92
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine (CID 114787920) is N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine is Cc1nnc(NC(C)CCCl)nc1C.
What is the InChIKey of N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The InChIKey is GWPRCNWICISLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4/c1-6(4-5-10)11-9-12-7(2)8(3)13-14-9/h6H,4-5H2,1-3H3,(H,11,12,14).
What are the key properties of N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine?
N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine has a molecular weight of 214.70 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 114787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).