(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H14ClN5 — CID 136664037

IUPAC(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@@H]2C[C@H](c3cccnc3)Nc3ncnn32)cc1
InChIInChI=1S/C16H14ClN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyZWDSITQGTDZQNH-CABCVRRESA-N
MW311.78 g/mol
LogP3.47
Rot. Bonds2

About (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136664037) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136664037
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@@H]2C[C@H](c3cccnc3)Nc3ncnn32)cc1
InChIInChI=1S/C16H14ClN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyZWDSITQGTDZQNH-CABCVRRESA-N
XLogP3.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4143815
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5S,7S)-7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688850
(5R,7S)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135934732
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
(5R,7S)-7-(2-bromo-6-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785472
(5R,7R)-5-(4-chlorophenyl)-7-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1243650
5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781252
(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135887492
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136664037) is (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc([C@@H]2C[C@H](c3cccnc3)Nc3ncnn32)cc1.
What is the InChIKey of (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZWDSITQGTDZQNH-CABCVRRESA-N. The full InChI is InChI=1S/C16H14ClN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 311.78 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-(4-chlorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136664037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).