4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide

C26H24Cl2N4OS — CID 46134624

IUPAC4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H24Cl2N4OS/c1-3-15-31(2)25(33)19-13-11-18(12-14-19)17-34-26-30-29-24(22-9-4-5-10-23(22)28)32(26)21-8-6-7-20(27)16-21/h4-14,16H,3,15,17H2,1-2H3
InChIKeySZDROLRUPOYDMP-UHFFFAOYSA-N
MW511.48 g/mol
LogP7.02
Rot. Bonds8

About 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide

4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (PubChem CID 46134624) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
PubChem CID46134624
Molecular FormulaC26H24Cl2N4OS
Molecular Weight511.48 g/mol
Exact Mass510.10
IUPAC Name4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H24Cl2N4OS/c1-3-15-31(2)25(33)19-13-11-18(12-14-19)17-34-26-30-29-24(22-9-4-5-10-23(22)28)32(26)21-8-6-7-20(27)16-21/h4-14,16H,3,15,17H2,1-2H3
InChIKeySZDROLRUPOYDMP-UHFFFAOYSA-N
XLogP7.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718356
N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810986
N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810695
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 42810470
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (CID 46134624) is 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The InChIKey is SZDROLRUPOYDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-3-15-31(2)25(33)19-13-11-18(12-14-19)17-34-26-30-29-24(22-9-4-5-10-23(22)28)32(26)21-8-6-7-20(27)16-21/h4-14,16H,3,15,17H2,1-2H3.
What are the key properties of 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide has a molecular weight of 511.48 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is sourced from PubChem (CID 46134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).