N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20Cl2N4O2S2 — CID 17299312

IUPACN-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC2CCCO2)cs1
InChIInChI=1S/C20H20Cl2N4O2S2/c1-12-8-13(10-29-12)19-24-25-20(26(19)9-14-4-3-7-28-14)30-11-17(27)23-16-6-2-5-15(21)18(16)22/h2,5-6,8,10,14H,3-4,7,9,11H2,1H3,(H,23,27)
InChIKeyCSZFREXEEPOEFW-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.53
Rot. Bonds7

About N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17299312) has the molecular formula C20H20Cl2N4O2S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17299312
Molecular FormulaC20H20Cl2N4O2S2
Molecular Weight483.45 g/mol
Exact Mass482.04
IUPAC NameN-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC2CCCO2)cs1
InChIInChI=1S/C20H20Cl2N4O2S2/c1-12-8-13(10-29-12)19-24-25-20(26(19)9-14-4-3-7-28-14)30-11-17(27)23-16-6-2-5-15(21)18(16)22/h2,5-6,8,10,14H,3-4,7,9,11H2,1H3,(H,23,27)
InChIKeyCSZFREXEEPOEFW-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19717548
N-(3-methylphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717507
2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17383589
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299302
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749
2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17378215
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725994
methyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19717487
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17299312) is N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2CC2CCCO2)cs1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CSZFREXEEPOEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S2/c1-12-8-13(10-29-12)19-24-25-20(26(19)9-14-4-3-7-28-14)30-11-17(27)23-16-6-2-5-15(21)18(16)22/h2,5-6,8,10,14H,3-4,7,9,11H2,1H3,(H,23,27).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17299312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).