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

C18H19N5 — CID 937722

IUPAC(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H19N5/c1-12-7-9-13(10-8-12)15-11-16(14-5-3-2-4-6-14)23-18(20-15)21-17(19)22-23/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16-/m0/s1
InChIKeyXGPJHWMCXSDYAT-HOTGVXAUSA-N
MW305.39 g/mol
LogP3.32
Rot. Bonds2

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

(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 937722) has the molecular formula C18H19N5 and a molecular weight of 305.39 g/mol. Its IUPAC name is (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID937722
Molecular FormulaC18H19N5
Molecular Weight305.39 g/mol
Exact Mass305.16
IUPAC Name(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C18H19N5/c1-12-7-9-13(10-8-12)15-11-16(14-5-3-2-4-6-14)23-18(20-15)21-17(19)22-23/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16-/m0/s1
InChIKeyXGPJHWMCXSDYAT-HOTGVXAUSA-N
XLogP3.32
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
(5R,7S)-5-(4-ethoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 931814
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 933915
(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
(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)-7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 935855
(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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 937722) is (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(N)nc3N2)cc1.
What is the InChIKey of (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is XGPJHWMCXSDYAT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19N5/c1-12-7-9-13(10-8-12)15-11-16(14-5-3-2-4-6-14)23-18(20-15)21-17(19)22-23/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16-/m0/s1.
What are the key properties of (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 305.39 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 937722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).