3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

C12H7ClN4O2 — CID 43327078

IUPAC3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(-c3ccc4c(c3)OCO4)n2cn1
InChIInChI=1S/C12H7ClN4O2/c13-10-4-11-15-16-12(17(11)5-14-10)7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2
InChIKeyGZTZYYUFKQNCFX-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.17
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43327078) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43327078
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(-c3ccc4c(c3)OCO4)n2cn1
InChIInChI=1S/C12H7ClN4O2/c13-10-4-11-15-16-12(17(11)5-14-10)7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2
InChIKeyGZTZYYUFKQNCFX-UHFFFAOYSA-N
XLogP2.17
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327083
3-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N,N-dimethylaniline
CID 43329194
[4-[3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]methanol
CID 71728747
7-chloro-3-naphthalen-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327135
2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
CID 15749997
6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163897
7-chloro-3-(2-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 62508923
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789
3-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16765985
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43327078) is 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is Clc1cc2nnc(-c3ccc4c(c3)OCO4)n2cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is GZTZYYUFKQNCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-10-4-11-15-16-12(17(11)5-14-10)7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 274.67 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43327078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).