7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one

C7H8ClN4O+ — CID 123952163

IUPAC7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one
SMILESCc1nc2cc(Cl)[nH]c(=O)n2[n+]1C
InChIInChI=1S/C7H7ClN4O/c1-4-9-6-3-5(8)10-7(13)12(6)11(4)2/h3H,1-2H3/p+1
InChIKeyCOSXEOLYYXQAGP-UHFFFAOYSA-O
MW199.62 g/mol
LogP-0.19
Rot. Bonds

About 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one

7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one (PubChem CID 123952163) has the molecular formula C7H8ClN4O+ and a molecular weight of 199.62 g/mol. Its IUPAC name is 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one.

Molecular Properties

Compound Name7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one
PubChem CID123952163
Molecular FormulaC7H8ClN4O+
Molecular Weight199.62 g/mol
Exact Mass199.04
IUPAC Name7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one
SMILESCc1nc2cc(Cl)[nH]c(=O)n2[n+]1C
InChIInChI=1S/C7H7ClN4O/c1-4-9-6-3-5(8)10-7(13)12(6)11(4)2/h3H,1-2H3/p+1
InChIKeyCOSXEOLYYXQAGP-UHFFFAOYSA-O
XLogP-0.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.62
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one?
The IUPAC name of 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one (CID 123952163) is 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one.
What is the SMILES notation for 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one?
The canonical SMILES for 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one is Cc1nc2cc(Cl)[nH]c(=O)n2[n+]1C.
What is the InChIKey of 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one?
The InChIKey is COSXEOLYYXQAGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7ClN4O/c1-4-9-6-3-5(8)10-7(13)12(6)11(4)2/h3H,1-2H3/p+1.
What are the key properties of 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one?
7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one has a molecular weight of 199.62 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3-dimethyl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-3-ium-5-one is sourced from PubChem (CID 123952163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).