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

C15H13FN4S — CID 4593019

IUPAC5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H13FN4S/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)
InChIKeyJCBBNHRCHPMKOX-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.62
Rot. Bonds2

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

5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4593019) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4593019
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H13FN4S/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)
InChIKeyJCBBNHRCHPMKOX-UHFFFAOYSA-N
XLogP3.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-Dichlorophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948187
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-(4-Fluorophenyl)-7-(thiophen-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4681097
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-Thiophen-2-yl-7-(trifluoromethyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998
5-(4-Chlorophenyl)-7-(thiophen-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 5194755
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-(3-Fluorophenyl)-5-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4139913

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4593019) is 5-(4-fluorophenyl)-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-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JCBBNHRCHPMKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/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-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 300.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4593019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).