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

C17H15ClN4 — CID 937446

IUPAC(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C17H15ClN4/c18-14-9-5-4-8-13(14)15-10-16(12-6-2-1-3-7-12)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyTUUXKVQSJDVIOR-CVEARBPZSA-N
MW310.79 g/mol
LogP4.08
Rot. Bonds2

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

(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 937446) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID937446
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C17H15ClN4/c18-14-9-5-4-8-13(14)15-10-16(12-6-2-1-3-7-12)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyTUUXKVQSJDVIOR-CVEARBPZSA-N
XLogP4.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 937446) is (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccccc1[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1.
What is the InChIKey of (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is TUUXKVQSJDVIOR-CVEARBPZSA-N. The full InChI is InChI=1S/C17H15ClN4/c18-14-9-5-4-8-13(14)15-10-16(12-6-2-1-3-7-12)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m1/s1.
What are the key properties of (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.79 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 937446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).