N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide

C16H12Cl2N4O2S — CID 166339650

IUPACN-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide
SMILESO=C(NCCn1cc(-c2cccc(Cl)c2)nn1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12Cl2N4O2S/c17-11-3-1-2-10(8-11)12-9-22(21-20-12)7-6-19-16(24)15(23)13-4-5-14(18)25-13/h1-5,8-9H,6-7H2,(H,19,24)
InChIKeyYVQHBZZDOYMQQQ-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide

N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide (PubChem CID 166339650) has the molecular formula C16H12Cl2N4O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide
PubChem CID166339650
Molecular FormulaC16H12Cl2N4O2S
Molecular Weight395.27 g/mol
Exact Mass394.01
IUPAC NameN-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide
SMILESO=C(NCCn1cc(-c2cccc(Cl)c2)nn1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12Cl2N4O2S/c17-11-3-1-2-10(8-11)12-9-22(21-20-12)7-6-19-16(24)15(23)13-4-5-14(18)25-13/h1-5,8-9H,6-7H2,(H,19,24)
InChIKeyYVQHBZZDOYMQQQ-UHFFFAOYSA-N
XLogP3.31
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
3,4-difluoro-N-[2-(4-phenyltriazol-1-yl)ethyl]benzamide
CID 146152118
N-benzyl-2-(5-chlorothiophen-2-yl)-2-oxoacetamide
CID 94288947
5-methoxy-N-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-carboxamide
CID 146152132
5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
N-methyl-2-[4-[3-(2-methylphenyl)phenyl]triazol-1-yl]ethanamine
CID 72915566
(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
CID 127031559
1-(3-chlorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709680
2-(5-chlorothiophen-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 82115910
5-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]-3-hydroxypyridine-2-carboxamide
CID 175177329
1-[3-(1-benzyltriazol-4-yl)phenyl]-3-(2-hydroxyethyl)urea
CID 75427418
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-(3-chlorophenoxy)acetamide
CID 115319643

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide (CID 166339650) is N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide is O=C(NCCn1cc(-c2cccc(Cl)c2)nn1)C(=O)c1ccc(Cl)s1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide?
The InChIKey is YVQHBZZDOYMQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S/c17-11-3-1-2-10(8-11)12-9-22(21-20-12)7-6-19-16(24)15(23)13-4-5-14(18)25-13/h1-5,8-9H,6-7H2,(H,19,24).
What are the key properties of N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide?
N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide has a molecular weight of 395.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)triazol-1-yl]ethyl]-2-(5-chlorothiophen-2-yl)-2-oxoacetamide is sourced from PubChem (CID 166339650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).