N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C17H17ClFN5OS — CID 55866120

IUPACN-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1nc2nc(SC(C)C(=O)Nc3ccc(F)cc3Cl)nn2c(C)c1C
InChIInChI=1S/C17H17ClFN5OS/c1-8-9(2)20-16-22-17(23-24(16)10(8)3)26-11(4)15(25)21-14-6-5-12(19)7-13(14)18/h5-7,11H,1-4H3,(H,21,25)
InChIKeyCXCMCQKIHIBIQT-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.96
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 55866120) has the molecular formula C17H17ClFN5OS and a molecular weight of 393.88 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID55866120
Molecular FormulaC17H17ClFN5OS
Molecular Weight393.88 g/mol
Exact Mass393.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1nc2nc(SC(C)C(=O)Nc3ccc(F)cc3Cl)nn2c(C)c1C
InChIInChI=1S/C17H17ClFN5OS/c1-8-9(2)20-16-22-17(23-24(16)10(8)3)26-11(4)15(25)21-14-6-5-12(19)7-13(14)18/h5-7,11H,1-4H3,(H,21,25)
InChIKeyCXCMCQKIHIBIQT-UHFFFAOYSA-N
XLogP3.96
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2550475
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51952089
(2R)-N-[(4-methylphenyl)methyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51952068
1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 55737554
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7183336
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16587803
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 55866120) is N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is Cc1nc2nc(SC(C)C(=O)Nc3ccc(F)cc3Cl)nn2c(C)c1C.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is CXCMCQKIHIBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5OS/c1-8-9(2)20-16-22-17(23-24(16)10(8)3)26-11(4)15(25)21-14-6-5-12(19)7-13(14)18/h5-7,11H,1-4H3,(H,21,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 393.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 55866120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).