N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide

C19H16ClN5O2 — CID 1398629

IUPACN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(=O)N3)cc1
InChIInChI=1S/C19H16ClN5O2/c1-11-2-4-13(5-3-11)17(27)22-18-23-19-21-16(26)10-15(25(19)24-18)12-6-8-14(20)9-7-12/h2-9,15H,10H2,1H3,(H2,21,22,23,24,26,27)/t15-/m0/s1
InChIKeyPCTTVQQPPHALLX-HNNXBMFYSA-N
MW381.82 g/mol
LogP3.42
Rot. Bonds3

About N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide

N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 1398629) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
PubChem CID1398629
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(=O)N3)cc1
InChIInChI=1S/C19H16ClN5O2/c1-11-2-4-13(5-3-11)17(27)22-18-23-19-21-16(26)10-15(25(19)24-18)12-6-8-14(20)9-7-12/h2-9,15H,10H2,1H3,(H2,21,22,23,24,26,27)/t15-/m0/s1
InChIKeyPCTTVQQPPHALLX-HNNXBMFYSA-N
XLogP3.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (CID 1398629) is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(=O)N3)cc1.
What is the InChIKey of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is PCTTVQQPPHALLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-11-2-4-13(5-3-11)17(27)22-18-23-19-21-16(26)10-15(25(19)24-18)12-6-8-14(20)9-7-12/h2-9,15H,10H2,1H3,(H2,21,22,23,24,26,27)/t15-/m0/s1.
What are the key properties of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 381.82 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1398629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).