5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C16H17N5S — CID 662680

IUPAC5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C16H17N5S/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-22-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
InChIKeyHUXVOPOYZBZYKB-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.38
Rot. Bonds2

About 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 662680) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID662680
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C16H17N5S/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-22-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
InChIKeyHUXVOPOYZBZYKB-UHFFFAOYSA-N
XLogP3.38
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-Methylphenyl)-5-(2-thienyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2966764
7-Thiophen-2-yl-5-p-tolyl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine
CID 3514594
5-(4-Fluorophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 663267
5-Phenyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 649926
5-(4-Bromophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662581
5-(4-Chlorophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 5194755
5-Phenyl-7-(thiophen-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3155615
N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide
CID 665655
5-(2,4-Dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3154581
5-Phenyl-7-thien-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3237446
7-Phenyl-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3651625
7-(2-Chlorophenyl)-5-(thiophen-2-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4615701

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 662680) is 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is HUXVOPOYZBZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-22-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20).
What are the key properties of 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 311.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).