2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C20H16ClN5O2S2 — CID 1130201

IUPAC2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN5O2S2/c1-28-16-8-6-15(7-9-16)26-18(13-2-4-14(21)5-3-13)24-25-20(26)30-12-17(27)23-19-22-10-11-29-19/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyCSCCEVUPYPNOFU-UHFFFAOYSA-N
MW457.97 g/mol
LogP4.78
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 1130201) has the molecular formula C20H16ClN5O2S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID1130201
Molecular FormulaC20H16ClN5O2S2
Molecular Weight457.97 g/mol
Exact Mass457.04
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN5O2S2/c1-28-16-8-6-15(7-9-16)26-18(13-2-4-14(21)5-3-13)24-25-20(26)30-12-17(27)23-19-22-10-11-29-19/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyCSCCEVUPYPNOFU-UHFFFAOYSA-N
XLogP4.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Gnf-1331
CID 4993304
2-[5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 644693
2-{5-[(4-Methoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1136046
2-({5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1250175
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1257553
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1296765
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-{[4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961150
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961335
N-(4-ethylphenyl)-2-((4-(4-methoxyphenyl)-5-((1-methyl-1H-pyrrol-2-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307790
2-{[4-(4-Methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-methylphenyl)acetamide
CID 5308374

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 1130201) is 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CSCCEVUPYPNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S2/c1-28-16-8-6-15(7-9-16)26-18(13-2-4-14(21)5-3-13)24-25-20(26)30-12-17(27)23-19-22-10-11-29-19/h2-11H,12H2,1H3,(H,22,23,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 457.97 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1130201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).