N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide

C11H10Cl2N4OS — CID 716689

IUPACN-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C11H10Cl2N4OS/c1-6(18)14-10-15-11(17-16-10)19-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18)
InChIKeyINJVFDBOCKZJSS-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.36
Rot. Bonds4

About N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide

N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 716689) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID716689
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC NameN-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C11H10Cl2N4OS/c1-6(18)14-10-15-11(17-16-10)19-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18)
InChIKeyINJVFDBOCKZJSS-UHFFFAOYSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 662901
N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
CID 665244
N-{5-[(2-phenylethyl)sulfanyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 594074
3-((2,4-dichlorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436977
2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 2815548
N-{5-[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}acetamide
CID 936387
3-acetamido-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]propanamide
CID 16269438
N-{3-[(4-fluorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}acetamide
CID 45032915
N-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]acetamide
CID 4256591
3-((2,4-dichlorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732096

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (CID 716689) is N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is INJVFDBOCKZJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c1-6(18)14-10-15-11(17-16-10)19-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 317.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 716689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).