2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C29H23Cl2N5O2S — CID 3358196

IUPAC2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSc1nnc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H23Cl2N5O2S/c30-25-16-13-21(17-26(25)31)32-18-27-34-35-29(36(27)22-7-3-1-4-8-22)39-19-28(37)33-20-11-14-24(15-12-20)38-23-9-5-2-6-10-23/h1-17,32H,18-19H2,(H,33,37)
InChIKeyMMZYJMZXWPZVMY-UHFFFAOYSA-N
MW576.51 g/mol
LogP7.71
Rot. Bonds10

About 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 3358196) has the molecular formula C29H23Cl2N5O2S and a molecular weight of 576.51 g/mol. Its IUPAC name is 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID3358196
Molecular FormulaC29H23Cl2N5O2S
Molecular Weight576.51 g/mol
Exact Mass575.09
IUPAC Name2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSc1nnc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H23Cl2N5O2S/c30-25-16-13-21(17-26(25)31)32-18-27-34-35-29(36(27)22-7-3-1-4-8-22)39-19-28(37)33-20-11-14-24(15-12-20)38-23-9-5-2-6-10-23/h1-17,32H,18-19H2,(H,33,37)
InChIKeyMMZYJMZXWPZVMY-UHFFFAOYSA-N
XLogP7.71
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
N-(4-chloro-3-methoxyphenyl)-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337238
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1164321
N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1221965
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 3358196) is 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is O=C(CSc1nnc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is MMZYJMZXWPZVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O2S/c30-25-16-13-21(17-26(25)31)32-18-27-34-35-29(36(27)22-7-3-1-4-8-22)39-19-28(37)33-20-11-14-24(15-12-20)38-23-9-5-2-6-10-23/h1-17,32H,18-19H2,(H,33,37).
What are the key properties of 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 576.51 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 3358196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).