2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C13H16N4S — CID 136840532

IUPAC2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1csc(C2CCNc3nc(C4CCC4)nn32)c1
InChIInChI=1S/C13H16N4S/c1-3-9(4-1)12-15-13-14-7-6-10(17(13)16-12)11-5-2-8-18-11/h2,5,8-10H,1,3-4,6-7H2,(H,14,15,16)
InChIKeyAXKOUDVPKYFBGC-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.01
Rot. Bonds2

About 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136840532) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136840532
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1csc(C2CCNc3nc(C4CCC4)nn32)c1
InChIInChI=1S/C13H16N4S/c1-3-9(4-1)12-15-13-14-7-6-10(17(13)16-12)11-5-2-8-18-11/h2,5,8-10H,1,3-4,6-7H2,(H,14,15,16)
InChIKeyAXKOUDVPKYFBGC-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136840532) is 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is c1csc(C2CCNc3nc(C4CCC4)nn32)c1.
What is the InChIKey of 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AXKOUDVPKYFBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-9(4-1)12-15-13-14-7-6-10(17(13)16-12)11-5-2-8-18-11/h2,5,8-10H,1,3-4,6-7H2,(H,14,15,16).
What are the key properties of 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 260.37 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).