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

C19H16Cl4N4OS — CID 2224203

IUPAC3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl4N4OS/c1-27-17(6-7-24-18(28)12-3-5-14(21)16(23)9-12)25-26-19(27)29-10-11-2-4-13(20)15(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,24,28)
InChIKeyFJUHKBCTXYHYND-UHFFFAOYSA-N
MW490.24 g/mol
LogP5.69
Rot. Bonds7

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

3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2224203) has the molecular formula C19H16Cl4N4OS and a molecular weight of 490.24 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2224203
Molecular FormulaC19H16Cl4N4OS
Molecular Weight490.24 g/mol
Exact Mass487.98
IUPAC Name3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl4N4OS/c1-27-17(6-7-24-18(28)12-3-5-14(21)16(23)9-12)25-26-19(27)29-10-11-2-4-13(20)15(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,24,28)
InChIKeyFJUHKBCTXYHYND-UHFFFAOYSA-N
XLogP5.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-{5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
CID 2213734
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-(1-{5-[(3,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-3-methylbutyl)-2-thiophenecarboxamide
CID 2958279
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497696
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497731
2-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 1022011
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 2209961
2-{[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2224053
N-{[5-(allylsulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzenecarboxamide
CID 3346295
4-chloro-N-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 6460518

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2224203) is 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is FJUHKBCTXYHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N4OS/c1-27-17(6-7-24-18(28)12-3-5-14(21)16(23)9-12)25-26-19(27)29-10-11-2-4-13(20)15(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,24,28).
What are the key properties of 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 490.24 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2224203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).