7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine

C14H11Cl2N5 — CID 71480209

IUPAC7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine
SMILESClc1ccc(Cn2nnc3c(Cl)nc(C4CC4)nc32)cc1
InChIInChI=1S/C14H11Cl2N5/c15-10-5-1-8(2-6-10)7-21-14-11(19-20-21)12(16)17-13(18-14)9-3-4-9/h1-2,5-6,9H,3-4,7H2
InChIKeyKNVVZYUMCMSNHE-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.45
Rot. Bonds3

About 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine

7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine (PubChem CID 71480209) has the molecular formula C14H11Cl2N5 and a molecular weight of 320.18 g/mol. Its IUPAC name is 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine
PubChem CID71480209
Molecular FormulaC14H11Cl2N5
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine
SMILESClc1ccc(Cn2nnc3c(Cl)nc(C4CC4)nc32)cc1
InChIInChI=1S/C14H11Cl2N5/c15-10-5-1-8(2-6-10)7-21-14-11(19-20-21)12(16)17-13(18-14)9-3-4-9/h1-2,5-6,9H,3-4,7H2
InChIKeyKNVVZYUMCMSNHE-UHFFFAOYSA-N
XLogP3.45
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine (CID 71480209) is 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine is Clc1ccc(Cn2nnc3c(Cl)nc(C4CC4)nc32)cc1.
What is the InChIKey of 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine?
The InChIKey is KNVVZYUMCMSNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5/c15-10-5-1-8(2-6-10)7-21-14-11(19-20-21)12(16)17-13(18-14)9-3-4-9/h1-2,5-6,9H,3-4,7H2.
What are the key properties of 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine?
7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine has a molecular weight of 320.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71480209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).