(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H20Cl2N4OS — CID 40652564

IUPAC(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1S[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N4OS/c1-5-8-23-12(4)21-22-17(23)25-11(3)16(24)20-10(2)14-7-6-13(18)9-15(14)19/h5-7,9-11H,1,8H2,2-4H3,(H,20,24)/t10-,11-/m0/s1
InChIKeySNVCCFWDTHJBMO-QWRGUYRKSA-N
MW399.35 g/mol
LogP4.44
Rot. Bonds7

About (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40652564) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40652564
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1S[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N4OS/c1-5-8-23-12(4)21-22-17(23)25-11(3)16(24)20-10(2)14-7-6-13(18)9-15(14)19/h5-7,9-11H,1,8H2,2-4H3,(H,20,24)/t10-,11-/m0/s1
InChIKeySNVCCFWDTHJBMO-QWRGUYRKSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41190269
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977598
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 92509539
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7977944
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (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) is (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(C)nnc1S[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SNVCCFWDTHJBMO-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c1-5-8-23-12(4)21-22-17(23)25-11(3)16(24)20-10(2)14-7-6-13(18)9-15(14)19/h5-7,9-11H,1,8H2,2-4H3,(H,20,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 399.35 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40652564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).