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

C27H26Cl2N4O2S — CID 4751260

IUPAC2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)c1
InChIInChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)16-31-27(36)33(22-11-7-8-19(3)14-22)25(30-31)17-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3
InChIKeySUFFYERONOUQAN-UHFFFAOYSA-N
MW541.50 g/mol
LogP7.04
Rot. Bonds8

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

2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 4751260) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID4751260
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC Name2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)c1
InChIInChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)16-31-27(36)33(22-11-7-8-19(3)14-22)25(30-31)17-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3
InChIKeySUFFYERONOUQAN-UHFFFAOYSA-N
XLogP7.04
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 4752264
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide
CID 4751369
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
CID 4751381
5-[(2,4-dichlorophenoxy)methyl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 2721252
2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)-N-propylacetamide
CID 17321195
2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16997253
2,4-dichloro-N-(3-methylphenyl)-N-propan-2-ylbenzamide
CID 91542770
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 3711529
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
2-(2,5-dichloroanilino)-N-phenyl-N-propan-2-ylacetamide
CID 2408074
N'-[2-(2,4-dichlorophenoxy)acetyl]-2-(3-methylphenoxy)propanehydrazide
CID 5162800

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 4751260) is 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is Cc1cccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CC(=O)N(c3ccccc3)C(C)C)c2=S)c1.
What is the InChIKey of 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is SUFFYERONOUQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-18(2)32(21-9-5-4-6-10-21)26(34)16-31-27(36)33(22-11-7-8-19(3)14-22)25(30-31)17-35-24-13-12-20(28)15-23(24)29/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 541.50 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4751260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).