N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15N5O3S — CID 7509276

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CSc2nncn2C)c1C
InChIInChI=1S/C13H15N5O3S/c1-8-4-5-10(18(20)21)12(9(8)2)15-11(19)6-22-13-16-14-7-17(13)3/h4-5,7H,6H2,1-3H3,(H,15,19)
InChIKeyHYBGCRZUPKDNFG-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.07
Rot. Bonds5

About N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7509276) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7509276
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CSc2nncn2C)c1C
InChIInChI=1S/C13H15N5O3S/c1-8-4-5-10(18(20)21)12(9(8)2)15-11(19)6-22-13-16-14-7-17(13)3/h4-5,7H,6H2,1-3H3,(H,15,19)
InChIKeyHYBGCRZUPKDNFG-UHFFFAOYSA-N
XLogP2.07
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16959186
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
N-(2,3-dimethyl-6-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7861204
ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8590609
N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362605
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
CID 7877741
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1250957
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
CID 107352582
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7509276) is N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)CSc2nncn2C)c1C.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HYBGCRZUPKDNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-4-5-10(18(20)21)12(9(8)2)15-11(19)6-22-13-16-14-7-17(13)3/h4-5,7H,6H2,1-3H3,(H,15,19).
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 321.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7509276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).