N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H18ClN5O3S — CID 21371345

IUPACN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O3S/c1-3-24-18(13-6-4-7-14(10-13)25(27)28)22-23-19(24)29-11-17(26)21-16-9-5-8-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,26)
InChIKeyTVPXQYDNDAPOKX-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.57
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21371345) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21371345
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O3S/c1-3-24-18(13-6-4-7-14(10-13)25(27)28)22-23-19(24)29-11-17(26)21-16-9-5-8-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,26)
InChIKeyTVPXQYDNDAPOKX-UHFFFAOYSA-N
XLogP4.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.57
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

2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylacetamide
CID 126130660
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371348
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081734
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720161
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
N-(3-chloro-2-methylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113005
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126138729

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21371345) is N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TVPXQYDNDAPOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-3-24-18(13-6-4-7-14(10-13)25(27)28)22-23-19(24)29-11-17(26)21-16-9-5-8-15(20)12(16)2/h4-10H,3,11H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.91 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21371345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).