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

C19H26N4O3S — CID 17481212

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C
InChIInChI=1S/C19H26N4O3S/c1-12-6-7-15(9-13(12)2)14(3)20-17(24)11-27-19-22-21-18(25)23(19)10-16-5-4-8-26-16/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyBNARJOZFZOFRQU-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.34
Rot. Bonds7

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

N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17481212) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17481212
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C
InChIInChI=1S/C19H26N4O3S/c1-12-6-7-15(9-13(12)2)14(3)20-17(24)11-27-19-22-21-18(25)23(19)10-16-5-4-8-26-16/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyBNARJOZFZOFRQU-UHFFFAOYSA-N
XLogP2.34
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[1-(2-chlorophenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141549
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8611830
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
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-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17481212) is N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C(C)NC(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BNARJOZFZOFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-12-6-7-15(9-13(12)2)14(3)20-17(24)11-27-19-22-21-18(25)23(19)10-16-5-4-8-26-16/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17481212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).