(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H21ClFN5O2S — CID 8992292

IUPAC(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nnc1N1CCOCC1
InChIInChI=1S/C17H21ClFN5O2S/c1-3-24-16(23-6-8-26-9-7-23)21-22-17(24)27-11(2)15(25)20-14-5-4-12(18)10-13(14)19/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyCVGQTNAZLBMLFC-LLVKDONJSA-N
MW413.91 g/mol
LogP3.05
Rot. Bonds6

About (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8992292) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8992292
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nnc1N1CCOCC1
InChIInChI=1S/C17H21ClFN5O2S/c1-3-24-16(23-6-8-26-9-7-23)21-22-17(24)27-11(2)15(25)20-14-5-4-12(18)10-13(14)19/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyCVGQTNAZLBMLFC-LLVKDONJSA-N
XLogP3.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84894913
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8992355
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8838463
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
(2R)-N-(4-cyanophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838432
4-[[(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 8838425
N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
(2R)-N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992237
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 24601721
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8838312
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17418205
(2S)-N-cyclopropyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378598

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8992292) is (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)nnc1N1CCOCC1.
What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is CVGQTNAZLBMLFC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-3-24-16(23-6-8-26-9-7-23)21-22-17(24)27-11(2)15(25)20-14-5-4-12(18)10-13(14)19/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,25)/t11-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8992292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).