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

C11H14N4S — CID 136839474

IUPAC7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1-c1nc2n(n1)C(C)CCN2
InChIInChI=1S/C11H14N4S/c1-7-4-6-16-9(7)10-13-11-12-5-3-8(2)15(11)14-10/h4,6,8H,3,5H2,1-2H3,(H,12,13,14)
InChIKeyNCNOGFMTXDGYDE-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.69
Rot. Bonds1

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

7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136839474) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136839474
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1-c1nc2n(n1)C(C)CCN2
InChIInChI=1S/C11H14N4S/c1-7-4-6-16-9(7)10-13-11-12-5-3-8(2)15(11)14-10/h4,6,8H,3,5H2,1-2H3,(H,12,13,14)
InChIKeyNCNOGFMTXDGYDE-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136839474) is 7-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-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccsc1-c1nc2n(n1)C(C)CCN2.
What is the InChIKey of 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NCNOGFMTXDGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7-4-6-16-9(7)10-13-11-12-5-3-8(2)15(11)14-10/h4,6,8H,3,5H2,1-2H3,(H,12,13,14).
What are the key properties of 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 234.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3-methylthiophen-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136839474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).