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

C16H16N4S — CID 136839457

IUPAC2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1-c1nc2n(n1)CC(c1ccccc1)CN2
InChIInChI=1S/C16H16N4S/c1-11-7-8-21-14(11)15-18-16-17-9-13(10-20(16)19-15)12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,18,19)
InChIKeyKQQBEUAUHXOXRZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.52
Rot. Bonds2

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

2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136839457) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136839457
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccsc1-c1nc2n(n1)CC(c1ccccc1)CN2
InChIInChI=1S/C16H16N4S/c1-11-7-8-21-14(11)15-18-16-17-9-13(10-20(16)19-15)12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,18,19)
InChIKeyKQQBEUAUHXOXRZ-UHFFFAOYSA-N
XLogP3.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136839457) is 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccsc1-c1nc2n(n1)CC(c1ccccc1)CN2.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KQQBEUAUHXOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-7-8-21-14(11)15-18-16-17-9-13(10-20(16)19-15)12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,18,19).
What are the key properties of 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).