2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C27H26Cl2N4O2S — CID 4586836

IUPAC2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)N(c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)17-36-27-31-30-25(33(27)22-11-7-8-19(3)14-22)16-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3
InChIKeyHRGCYENKYKJQDK-UHFFFAOYSA-N
MW541.50 g/mol
LogP7.00
Rot. Bonds9

About 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 4586836) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID4586836
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC Name2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)N(c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)17-36-27-31-30-25(33(27)22-11-7-8-19(3)14-22)16-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3
InChIKeyHRGCYENKYKJQDK-UHFFFAOYSA-N
XLogP7.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 4586836) is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(=O)N(c2ccccc2)C(C)C)c1.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is HRGCYENKYKJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)17-36-27-31-30-25(33(27)22-11-7-8-19(3)14-22)16-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 541.50 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4586836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).