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

C15H13ClN4S — CID 5194755

IUPAC5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H13ClN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19)
InChIKeyDCXOEABCLIVSFE-UHFFFAOYSA-N
MW316.82 g/mol
LogP4.14
Rot. Bonds2

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

5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5194755) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5194755
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H13ClN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19)
InChIKeyDCXOEABCLIVSFE-UHFFFAOYSA-N
XLogP4.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-Dichlorophenyl)-7-thiophen-2-yl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948187
7-(4-Chlorophenyl)-5-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 402917
7-(2-Methylphenyl)-5-(2-thienyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2966764
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-Methylphenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662680
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-(4-Chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3376186
7-Phenyl-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3651625
5-(4-Chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4532122
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-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5194755) is 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DCXOEABCLIVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-11-5-3-10(4-6-11)12-8-13(14-2-1-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19).
What are the key properties of 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 316.82 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5194755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).