(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H16Cl2N4OS — CID 2489816

IUPAC(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N4OS/c1-8(11-5-4-10(15)6-12(11)16)18-13(21)9(2)22-14-19-17-7-20(14)3/h4-9H,1-3H3,(H,18,21)/t8-,9+/m1/s1
InChIKeyAOPCXTXVUAJUDS-BDAKNGLRSA-N
MW359.28 g/mol
LogP3.48
Rot. Bonds5

About (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2489816) has the molecular formula C14H16Cl2N4OS and a molecular weight of 359.28 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2489816
Molecular FormulaC14H16Cl2N4OS
Molecular Weight359.28 g/mol
Exact Mass358.04
IUPAC Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N4OS/c1-8(11-5-4-10(15)6-12(11)16)18-13(21)9(2)22-14-19-17-7-20(14)3/h4-9H,1-3H3,(H,18,21)/t8-,9+/m1/s1
InChIKeyAOPCXTXVUAJUDS-BDAKNGLRSA-N
XLogP3.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7977944
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558402
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625154
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652564
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2448793
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4967869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2489816) is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is AOPCXTXVUAJUDS-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16Cl2N4OS/c1-8(11-5-4-10(15)6-12(11)16)18-13(21)9(2)22-14-19-17-7-20(14)3/h4-9H,1-3H3,(H,18,21)/t8-,9+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 359.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2489816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).