3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C16H17ClN4 — CID 65428394

IUPAC3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3ccc(C(C)(C)C)cc3)n12
InChIInChI=1S/C16H17ClN4/c1-10-18-13(17)9-14-19-20-15(21(10)14)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3
InChIKeyIFQMSIMHDHZVSR-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.05
Rot. Bonds1

About 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65428394) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65428394
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3ccc(C(C)(C)C)cc3)n12
InChIInChI=1S/C16H17ClN4/c1-10-18-13(17)9-14-19-20-15(21(10)14)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3
InChIKeyIFQMSIMHDHZVSR-UHFFFAOYSA-N
XLogP4.05
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65428394) is 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(-c3ccc(C(C)(C)C)cc3)n12.
What is the InChIKey of 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is IFQMSIMHDHZVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-10-18-13(17)9-14-19-20-15(21(10)14)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 300.79 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65428394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).