N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C20H20Cl2N4O2S — CID 2968527

IUPACN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-12(23-19(27)14-5-7-15(28-3)8-6-14)18-24-25-20(26(18)2)29-11-13-4-9-16(21)17(22)10-13/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyMAHUJHZPLYQCCM-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.91
Rot. Bonds7

About N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 2968527) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID2968527
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-12(23-19(27)14-5-7-15(28-3)8-6-14)18-24-25-20(26(18)2)29-11-13-4-9-16(21)17(22)10-13/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyMAHUJHZPLYQCCM-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide with MolForge

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Related Compounds

Triazole 1b
CID 121237835
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
4-methoxy-N-({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 2221617
3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2222484
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}-2-hydroxyethyl)-4-methoxybenzamide
CID 2969790
4-methoxy-N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 2972063
N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methoxybenzamide
CID 2972645
N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-hydroxyethyl)-4-methoxybenzamide
CID 2974705
N-[2-hydroxy-1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 2977461

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 2968527) is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1.
What is the InChIKey of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is MAHUJHZPLYQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-12(23-19(27)14-5-7-15(28-3)8-6-14)18-24-25-20(26(18)2)29-11-13-4-9-16(21)17(22)10-13/h4-10,12H,11H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 451.38 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 2968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).