(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H16ClFN4OS — CID 7426822

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN4OS/c1-8(14(22)18-12-6-5-10(17)7-11(12)16)23-15-20-19-13(21(15)2)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,22)/t8-/m0/s1
InChIKeyDPJSCXIZCVQEKR-QMMMGPOBSA-N
MW354.84 g/mol
LogP3.60
Rot. Bonds5

About (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7426822) has the molecular formula C15H16ClFN4OS and a molecular weight of 354.84 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7426822
Molecular FormulaC15H16ClFN4OS
Molecular Weight354.84 g/mol
Exact Mass354.07
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN4OS/c1-8(14(22)18-12-6-5-10(17)7-11(12)16)23-15-20-19-13(21(15)2)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,22)/t8-/m0/s1
InChIKeyDPJSCXIZCVQEKR-QMMMGPOBSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2S)-N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7421684
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7298911
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 18091234

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7426822) is (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is DPJSCXIZCVQEKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16ClFN4OS/c1-8(14(22)18-12-6-5-10(17)7-11(12)16)23-15-20-19-13(21(15)2)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,22)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 354.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7426822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).