N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15ClN4O3S — CID 6468191

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nncn2C)c(OC)cc1Cl
InChIInChI=1S/C13H15ClN4O3S/c1-18-7-15-17-13(18)22-6-12(19)16-9-5-10(20-2)8(14)4-11(9)21-3/h4-5,7H,6H2,1-3H3,(H,16,19)
InChIKeyXJTXAHHLODCZNB-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.22
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6468191) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6468191
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nncn2C)c(OC)cc1Cl
InChIInChI=1S/C13H15ClN4O3S/c1-18-7-15-17-13(18)22-6-12(19)16-9-5-10(20-2)8(14)4-11(9)21-3/h4-5,7H,6H2,1-3H3,(H,16,19)
InChIKeyXJTXAHHLODCZNB-UHFFFAOYSA-N
XLogP2.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9552045
N-(4-chloro-2,5-dimethoxyphenyl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 749664
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 15992281
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 1017213
N-(4-chloro-2-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7903116
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269182
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305430
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633655
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633765
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164622
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36541023
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 796219

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6468191) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1cc(NC(=O)CSc2nncn2C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XJTXAHHLODCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c1-18-7-15-17-13(18)22-6-12(19)16-9-5-10(20-2)8(14)4-11(9)21-3/h4-5,7H,6H2,1-3H3,(H,16,19).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 342.81 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6468191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).