1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine

C11H14Cl4N6O3 — CID 174790205

IUPAC1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine
SMILESCCCCCCl.Clc1nc(Cl)nc(Cl)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H11Cl.C3Cl3N3.C3H3N3O3/c1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3;;(H3,4,5,6,7,8,9)
InChIKeyUSMWSHBYFXXAHK-UHFFFAOYSA-N
MW420.08 g/mol
LogP2.00
Rot. Bonds3

About 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine

1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine (PubChem CID 174790205) has the molecular formula C11H14Cl4N6O3 and a molecular weight of 420.08 g/mol. Its IUPAC name is 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Name1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine
PubChem CID174790205
Molecular FormulaC11H14Cl4N6O3
Molecular Weight420.08 g/mol
Exact Mass417.99
IUPAC Name1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine
SMILESCCCCCCl.Clc1nc(Cl)nc(Cl)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H11Cl.C3Cl3N3.C3H3N3O3/c1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3;;(H3,4,5,6,7,8,9)
InChIKeyUSMWSHBYFXXAHK-UHFFFAOYSA-N
XLogP2.00
TPSA137.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87162953
CID 87162953
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CID 175544911

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine (CID 174790205) is 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine is CCCCCCl.Clc1nc(Cl)nc(Cl)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is USMWSHBYFXXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C3Cl3N3.C3H3N3O3/c1-2-3-4-5-6;4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h2-5H2,1H3;;(H3,4,5,6,7,8,9).
What are the key properties of 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine?
1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 420.08 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;1,3,5-triazinane-2,4,6-trione;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 174790205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).