7-chloro-3-methyltriazolo[4,5-d]pyrimidine

C5H4ClN5 — CID 6852050

IUPAC7-chloro-3-methyltriazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(Cl)ncnc21
InChIInChI=1S/C5H4ClN5/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3
InChIKeyDRLGKTNNLQRDHQ-UHFFFAOYSA-N
MW169.58 g/mol
LogP0.41
Rot. Bonds

About 7-chloro-3-methyltriazolo[4,5-d]pyrimidine

7-chloro-3-methyltriazolo[4,5-d]pyrimidine (PubChem CID 6852050) has the molecular formula C5H4ClN5 and a molecular weight of 169.58 g/mol. Its IUPAC name is 7-chloro-3-methyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-methyltriazolo[4,5-d]pyrimidine
PubChem CID6852050
Molecular FormulaC5H4ClN5
Molecular Weight169.58 g/mol
Exact Mass169.02
IUPAC Name7-chloro-3-methyltriazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(Cl)ncnc21
InChIInChI=1S/C5H4ClN5/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3
InChIKeyDRLGKTNNLQRDHQ-UHFFFAOYSA-N
XLogP0.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.58
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-methyltriazolo[4,5-d]pyrimidine (CID 6852050) is 7-chloro-3-methyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-methyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-methyltriazolo[4,5-d]pyrimidine is Cn1nnc2c(Cl)ncnc21.
What is the InChIKey of 7-chloro-3-methyltriazolo[4,5-d]pyrimidine?
The InChIKey is DRLGKTNNLQRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3.
What are the key properties of 7-chloro-3-methyltriazolo[4,5-d]pyrimidine?
7-chloro-3-methyltriazolo[4,5-d]pyrimidine has a molecular weight of 169.58 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 6852050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).