N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride

C11H12Cl2N4OS — CID 45054225

IUPACN-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CSc1ncn[nH]1.Cl
InChIInChI=1S/C11H11ClN4OS.ClH/c1-7-8(12)3-2-4-9(7)15-10(17)5-18-11-13-6-14-16-11;/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16);1H
InChIKeyHMHFXUUDYPSFQI-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.92
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride

N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride (PubChem CID 45054225) has the molecular formula C11H12Cl2N4OS and a molecular weight of 319.22 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
PubChem CID45054225
Molecular FormulaC11H12Cl2N4OS
Molecular Weight319.22 g/mol
Exact Mass318.01
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CSc1ncn[nH]1.Cl
InChIInChI=1S/C11H11ClN4OS.ClH/c1-7-8(12)3-2-4-9(7)15-10(17)5-18-11-13-6-14-16-11;/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16);1H
InChIKeyHMHFXUUDYPSFQI-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16896869
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 704548
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
N-(4-methoxy-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458130
N-(3-chloro-2-methylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 18288638
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
N-(3-iodophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2952564

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride (CID 45054225) is N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride is Cc1c(Cl)cccc1NC(=O)CSc1ncn[nH]1.Cl.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
The InChIKey is HMHFXUUDYPSFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS.ClH/c1-7-8(12)3-2-4-9(7)15-10(17)5-18-11-13-6-14-16-11;/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride has a molecular weight of 319.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride is sourced from PubChem (CID 45054225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).