7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C13H18N4S — CID 137012085

IUPAC7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC1C(C)CNc2nc(-c3sccc3C)nn21
InChIInChI=1S/C13H18N4S/c1-4-10-9(3)7-14-13-15-12(16-17(10)13)11-8(2)5-6-18-11/h5-6,9-10H,4,7H2,1-3H3,(H,14,15,16)
InChIKeyNSBWJVUVOALXQP-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.33
Rot. Bonds2

About 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 137012085) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID137012085
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC1C(C)CNc2nc(-c3sccc3C)nn21
InChIInChI=1S/C13H18N4S/c1-4-10-9(3)7-14-13-15-12(16-17(10)13)11-8(2)5-6-18-11/h5-6,9-10H,4,7H2,1-3H3,(H,14,15,16)
InChIKeyNSBWJVUVOALXQP-UHFFFAOYSA-N
XLogP3.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 137012085) is 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCC1C(C)CNc2nc(-c3sccc3C)nn21.
What is the InChIKey of 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NSBWJVUVOALXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-10-9(3)7-14-13-15-12(16-17(10)13)11-8(2)5-6-18-11/h5-6,9-10H,4,7H2,1-3H3,(H,14,15,16).
What are the key properties of 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 262.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137012085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).