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

C27H27ClN4OS — CID 24718356

IUPAC4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C27H27ClN4OS/c1-4-16-31(3)26(33)21-14-12-20(13-15-21)18-34-27-30-29-25(23-10-5-6-11-24(23)28)32(27)22-9-7-8-19(2)17-22/h5-15,17H,4,16,18H2,1-3H3
InChIKeyGWXMOEJSQQEUPF-UHFFFAOYSA-N
MW491.06 g/mol
LogP6.67
Rot. Bonds8

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

4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (PubChem CID 24718356) has the molecular formula C27H27ClN4OS and a molecular weight of 491.06 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
PubChem CID24718356
Molecular FormulaC27H27ClN4OS
Molecular Weight491.06 g/mol
Exact Mass490.16
IUPAC Name4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C27H27ClN4OS/c1-4-16-31(3)26(33)21-14-12-20(13-15-21)18-34-27-30-29-25(23-10-5-6-11-24(23)28)32(27)22-9-7-8-19(2)17-22/h5-15,17H,4,16,18H2,1-3H3
InChIKeyGWXMOEJSQQEUPF-UHFFFAOYSA-N
XLogP6.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 46134624
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
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
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
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 42810470

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide (CID 24718356) is 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is CCCN(C)C(=O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
The InChIKey is GWXMOEJSQQEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4OS/c1-4-16-31(3)26(33)21-14-12-20(13-15-21)18-34-27-30-29-25(23-10-5-6-11-24(23)28)32(27)22-9-7-8-19(2)17-22/h5-15,17H,4,16,18H2,1-3H3.
What are the key properties of 4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide?
4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide has a molecular weight of 491.06 g/mol, XLogP of 6.67, 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-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide is sourced from PubChem (CID 24718356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).