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

C16H17N5S — CID 936185

IUPAC(5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@H]2C[C@@H](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)/t12-,13+/m1/s1
InChIKeyHUXVOPOYZBZYKB-OLZOCXBDSA-N
MW311.41 g/mol
LogP3.38
Rot. Bonds2

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

(5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 936185) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is (5R,7S)-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 Name(5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID936185
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name(5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@H]2C[C@@H](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)/t12-,13+/m1/s1
InChIKeyHUXVOPOYZBZYKB-OLZOCXBDSA-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

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

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Related Compounds

5-(4-fluorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 663267
(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937229
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
(5R,7S)-7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 935854
(5S,7S)-7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 935855
7-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154586
(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682867
(5S,7S)-5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937763
(5R,7R)-5-(4-fluorophenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937142
(5S,7R)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 934726
(5S,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 934722

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-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 (5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 936185) is (5R,7S)-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 (5R,7S)-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 (5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1ccc([C@H]2C[C@@H](c3cccs3)n3nc(N)nc3N2)cc1.
What is the InChIKey of (5R,7S)-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-OLZOCXBDSA-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)/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-5-(4-methylphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7S)-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 (5R,7S)-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 936185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).