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

C26H24Cl2N4O3S — CID 3903087

IUPACN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C26H24Cl2N4O3S/c1-16-5-4-6-17(11-16)15-36-26-31-30-24(32(26)22-12-18(27)7-10-21(22)28)14-29-25(33)20-9-8-19(34-2)13-23(20)35-3/h4-13H,14-15H2,1-3H3,(H,29,33)
InChIKeyZXYIUYORUDQRPY-UHFFFAOYSA-N
MW543.48 g/mol
LogP6.12
Rot. Bonds9

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

N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide (PubChem CID 3903087) has the molecular formula C26H24Cl2N4O3S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
PubChem CID3903087
Molecular FormulaC26H24Cl2N4O3S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC NameN-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C26H24Cl2N4O3S/c1-16-5-4-6-17(11-16)15-36-26-31-30-24(32(26)22-12-18(27)7-10-21(22)28)14-29-25(33)20-9-8-19(34-2)13-23(20)35-3/h4-13H,14-15H2,1-3H3,(H,29,33)
InChIKeyZXYIUYORUDQRPY-UHFFFAOYSA-N
XLogP6.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 4654317
3-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3571265
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4041434
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 3461751
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 3901041

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide (CID 3903087) is N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2cc(Cl)ccc2Cl)c(OC)c1.
What is the InChIKey of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide?
The InChIKey is ZXYIUYORUDQRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S/c1-16-5-4-6-17(11-16)15-36-26-31-30-24(32(26)22-12-18(27)7-10-21(22)28)14-29-25(33)20-9-8-19(34-2)13-23(20)35-3/h4-13H,14-15H2,1-3H3,(H,29,33).
What are the key properties of N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide?
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide has a molecular weight of 543.48 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3903087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).