3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione

C12H9Cl2N5O2 — CID 14022286

IUPAC3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)c2nnn(-c3cc(Cl)ccc3Cl)c2n(C)c1=O
InChIInChI=1S/C12H9Cl2N5O2/c1-17-10-9(11(20)18(2)12(17)21)15-16-19(10)8-5-6(13)3-4-7(8)14/h3-5H,1-2H3
InChIKeyVUMXBNANXJKZQC-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.12
Rot. Bonds1

About 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione

3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 14022286) has the molecular formula C12H9Cl2N5O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID14022286
Molecular FormulaC12H9Cl2N5O2
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)c2nnn(-c3cc(Cl)ccc3Cl)c2n(C)c1=O
InChIInChI=1S/C12H9Cl2N5O2/c1-17-10-9(11(20)18(2)12(17)21)15-16-19(10)8-5-6(13)3-4-7(8)14/h3-5H,1-2H3
InChIKeyVUMXBNANXJKZQC-UHFFFAOYSA-N
XLogP1.12
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione (CID 14022286) is 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione is Cn1c(=O)c2nnn(-c3cc(Cl)ccc3Cl)c2n(C)c1=O.
What is the InChIKey of 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is VUMXBNANXJKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2/c1-17-10-9(11(20)18(2)12(17)21)15-16-19(10)8-5-6(13)3-4-7(8)14/h3-5H,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 326.14 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 14022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).