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

C15H14N4S — CID 703449

IUPAC(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H14N4S/c1-2-5-11(6-3-1)12-9-13(14-7-4-8-20-14)19-15(18-12)16-10-17-19/h1-8,10,12-13H,9H2,(H,16,17,18)/t12-,13-/m1/s1
InChIKeyVSLROSACIMFOLI-CHWSQXEVSA-N
MW282.37 g/mol
LogP3.49
Rot. Bonds2

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

(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 703449) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID703449
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1
InChIInChI=1S/C15H14N4S/c1-2-5-11(6-3-1)12-9-13(14-7-4-8-20-14)19-15(18-12)16-10-17-19/h1-8,10,12-13H,9H2,(H,16,17,18)/t12-,13-/m1/s1
InChIKeyVSLROSACIMFOLI-CHWSQXEVSA-N
XLogP3.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168635
(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085796
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968590
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664117
(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758669
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
(5R,7R)-7-(2,3-dichlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135767586
7-deuterio-5,7-diphenyl-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 165344626
N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
CID 718349
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 703449) is (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1.
What is the InChIKey of (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VSLROSACIMFOLI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H14N4S/c1-2-5-11(6-3-1)12-9-13(14-7-4-8-20-14)19-15(18-12)16-10-17-19/h1-8,10,12-13H,9H2,(H,16,17,18)/t12-,13-/m1/s1.
What are the key properties of (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 282.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 703449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).