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

C20H20Cl2N4O3S — CID 2974705

IUPACN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O3S/c1-26-18(17(10-27)23-19(28)13-4-6-14(29-2)7-5-13)24-25-20(26)30-11-12-3-8-15(21)16(22)9-12/h3-9,17,27H,10-11H2,1-2H3,(H,23,28)
InChIKeyVBVIBYBKRFPTCY-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.89
Rot. Bonds8

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

N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 2974705) has the molecular formula C20H20Cl2N4O3S and a molecular weight of 467.38 g/mol. Its IUPAC name is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
PubChem CID2974705
Molecular FormulaC20H20Cl2N4O3S
Molecular Weight467.38 g/mol
Exact Mass466.06
IUPAC NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H20Cl2N4O3S/c1-26-18(17(10-27)23-19(28)13-4-6-14(29-2)7-5-13)24-25-20(26)30-11-12-3-8-15(21)16(22)9-12/h3-9,17,27H,10-11H2,1-2H3,(H,23,28)
InChIKeyVBVIBYBKRFPTCY-UHFFFAOYSA-N
XLogP3.89
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-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
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-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2968527
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-[2-hydroxy-1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 2977461
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 6495949
N-(5-Cyclohexylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-4-methoxy-benzamide
CID 1092745
N-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1243932

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 2974705) is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(CO)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]-2-hydroxyethyl]-4-methoxybenzamide?
The InChIKey is VBVIBYBKRFPTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S/c1-26-18(17(10-27)23-19(28)13-4-6-14(29-2)7-5-13)24-25-20(26)30-11-12-3-8-15(21)16(22)9-12/h3-9,17,27H,10-11H2,1-2H3,(H,23,28).
What are the key properties of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 467.38 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 2974705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).