N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C24H18Cl2N4O3S — CID 3885112

IUPACN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2N4O3S/c25-17-7-8-18(26)19(11-17)30-22(28-29-24(30)34-13-15-4-2-1-3-5-15)12-27-23(31)16-6-9-20-21(10-16)33-14-32-20/h1-11H,12-14H2,(H,27,31)
InChIKeyYNEVQZGHEGKALX-UHFFFAOYSA-N
MW513.41 g/mol
LogP5.53
Rot. Bonds7

About N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3885112) has the molecular formula C24H18Cl2N4O3S and a molecular weight of 513.41 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3885112
Molecular FormulaC24H18Cl2N4O3S
Molecular Weight513.41 g/mol
Exact Mass512.05
IUPAC NameN-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18Cl2N4O3S/c25-17-7-8-18(26)19(11-17)30-22(28-29-24(30)34-13-15-4-2-1-3-5-15)12-27-23(31)16-6-9-20-21(10-16)33-14-32-20/h1-11H,12-14H2,(H,27,31)
InChIKeyYNEVQZGHEGKALX-UHFFFAOYSA-N
XLogP5.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 3612970
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42746379
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 3885112) is N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YNEVQZGHEGKALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3S/c25-17-7-8-18(26)19(11-17)30-22(28-29-24(30)34-13-15-4-2-1-3-5-15)12-27-23(31)16-6-9-20-21(10-16)33-14-32-20/h1-11H,12-14H2,(H,27,31).
What are the key properties of N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 513.41 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-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).