N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide

C19H19ClN4O2S2 — CID 42432619

IUPACN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
SMILESC=C(Cl)CSc1nnc(CNC(=O)Cc2cccs2)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O2S2/c1-13(20)12-28-19-23-22-17(11-21-18(25)10-16-4-3-9-27-16)24(19)14-5-7-15(26-2)8-6-14/h3-9H,1,10-12H2,2H3,(H,21,25)
InChIKeyFCNOYDATUQXXHG-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.04
Rot. Bonds9

About N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide

N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 42432619) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
PubChem CID42432619
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC NameN-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
SMILESC=C(Cl)CSc1nnc(CNC(=O)Cc2cccs2)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O2S2/c1-13(20)12-28-19-23-22-17(11-21-18(25)10-16-4-3-9-27-16)24(19)14-5-7-15(26-2)8-6-14/h3-9H,1,10-12H2,2H3,(H,21,25)
InChIKeyFCNOYDATUQXXHG-UHFFFAOYSA-N
XLogP4.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 26333447
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033379
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 25465037
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17460556
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42480423
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 42750625
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4152588
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029833
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41242161
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide (CID 42432619) is N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide is C=C(Cl)CSc1nnc(CNC(=O)Cc2cccs2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is FCNOYDATUQXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c1-13(20)12-28-19-23-22-17(11-21-18(25)10-16-4-3-9-27-16)24(19)14-5-7-15(26-2)8-6-14/h3-9H,1,10-12H2,2H3,(H,21,25).
What are the key properties of N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 434.97 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42432619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).