7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C6H5ClN4 — CID 43144440

IUPAC7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nnc2cc(Cl)ncn12
InChIInChI=1S/C6H5ClN4/c1-4-9-10-6-2-5(7)8-3-11(4)6/h2-3H,1H3
InChIKeyXJWSLWOAOAPLRC-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.09
Rot. Bonds

About 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43144440) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43144440
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nnc2cc(Cl)ncn12
InChIInChI=1S/C6H5ClN4/c1-4-9-10-6-2-5(7)8-3-11(4)6/h2-3H,1H3
InChIKeyXJWSLWOAOAPLRC-UHFFFAOYSA-N
XLogP1.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43144440) is 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nnc2cc(Cl)ncn12.
What is the InChIKey of 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is XJWSLWOAOAPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c1-4-9-10-6-2-5(7)8-3-11(4)6/h2-3H,1H3.
What are the key properties of 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 168.59 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43144440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).