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

C15H21ClN4 — CID 62719247

IUPAC3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)C1CCC(c2nnc3cc(Cl)ncn23)CC1
InChIInChI=1S/C15H21ClN4/c1-15(2,3)11-6-4-10(5-7-11)14-19-18-13-8-12(16)17-9-20(13)14/h8-11H,4-7H2,1-3H3
InChIKeyVCQIGGNXXCLXSX-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.10
Rot. Bonds1

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

3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 62719247) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID62719247
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)C1CCC(c2nnc3cc(Cl)ncn23)CC1
InChIInChI=1S/C15H21ClN4/c1-15(2,3)11-6-4-10(5-7-11)14-19-18-13-8-12(16)17-9-20(13)14/h8-11H,4-7H2,1-3H3
InChIKeyVCQIGGNXXCLXSX-UHFFFAOYSA-N
XLogP4.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 62719247) is 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is CC(C)(C)C1CCC(c2nnc3cc(Cl)ncn23)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is VCQIGGNXXCLXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-15(2,3)11-6-4-10(5-7-11)14-19-18-13-8-12(16)17-9-20(13)14/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 292.81 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 62719247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).