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

C12H14N4 — CID 718343

IUPAC(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C12H14N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-6,8-9,11H,7H2,1H3,(H,13,14,15)/t9-,11+/m1/s1
InChIKeyVKVCMTXNNRZRHR-KOLCDFICSA-N
MW214.27 g/mol
LogP2.07
Rot. Bonds1

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

(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 718343) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID718343
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C12H14N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-6,8-9,11H,7H2,1H3,(H,13,14,15)/t9-,11+/m1/s1
InChIKeyVKVCMTXNNRZRHR-KOLCDFICSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 718343) is (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1.
What is the InChIKey of (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VKVCMTXNNRZRHR-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-6,8-9,11H,7H2,1H3,(H,13,14,15)/t9-,11+/m1/s1.
What are the key properties of (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 214.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 718343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).