N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20Cl2N4O3S — CID 26010038

IUPACN-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O3S/c1-10(11-4-5-13(18)14(19)7-11)20-15(24)9-27-17-22-21-16(25)23(17)8-12-3-2-6-26-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,20,24)(H,21,25)/t10-,12-/m0/s1
InChIKeyHMPDAQOVGVFBNH-JQWIXIFHSA-N
MW431.35 g/mol
LogP3.03
Rot. Bonds7

About N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26010038) has the molecular formula C17H20Cl2N4O3S and a molecular weight of 431.35 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26010038
Molecular FormulaC17H20Cl2N4O3S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O3S/c1-10(11-4-5-13(18)14(19)7-11)20-15(24)9-27-17-22-21-16(25)23(17)8-12-3-2-6-26-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,20,24)(H,21,25)/t10-,12-/m0/s1
InChIKeyHMPDAQOVGVFBNH-JQWIXIFHSA-N
XLogP3.03
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17481212
N-[1-(2-chlorophenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141549
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78763867
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41176111
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141518
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26010038) is N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HMPDAQOVGVFBNH-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3S/c1-10(11-4-5-13(18)14(19)7-11)20-15(24)9-27-17-22-21-16(25)23(17)8-12-3-2-6-26-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,20,24)(H,21,25)/t10-,12-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26010038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).