2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide

C16H15ClN4O2S2 — CID 30283978

IUPAC2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1
InChIInChI=1S/C16H15ClN4O2S2/c17-11-4-1-2-5-12(11)23-7-9-25-16-20-19-15(13-6-3-8-24-13)21(16)10-14(18)22/h1-6,8H,7,9-10H2,(H2,18,22)
InChIKeyJYCGZDYMLHPXHS-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.32
Rot. Bonds8

About 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide (PubChem CID 30283978) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
PubChem CID30283978
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC Name2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
SMILESNC(=O)Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1
InChIInChI=1S/C16H15ClN4O2S2/c17-11-4-1-2-5-12(11)23-7-9-25-16-20-19-15(13-6-3-8-24-13)21(16)10-14(18)22/h1-6,8H,7,9-10H2,(H2,18,22)
InChIKeyJYCGZDYMLHPXHS-UHFFFAOYSA-N
XLogP3.32
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941
1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2621470
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 7649259
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 35200691
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313043
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide (CID 30283978) is 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide is NC(=O)Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1.
What is the InChIKey of 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is JYCGZDYMLHPXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c17-11-4-1-2-5-12(11)23-7-9-25-16-20-19-15(13-6-3-8-24-13)21(16)10-14(18)22/h1-6,8H,7,9-10H2,(H2,18,22).
What are the key properties of 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 394.91 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 30283978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).