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

C16H13ClN6O3S — CID 112770639

IUPACN-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccccn1
InChIInChI=1S/C16H13ClN6O3S/c1-22-15(12-4-2-3-7-18-12)20-21-16(22)27-9-14(24)19-11-6-5-10(17)8-13(11)23(25)26/h2-8H,9H2,1H3,(H,19,24)
InChIKeyQRDWHUOESKNRFR-UHFFFAOYSA-N
MW404.84 g/mol
LogP3.17
Rot. Bonds6

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

N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 112770639) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID112770639
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccccn1
InChIInChI=1S/C16H13ClN6O3S/c1-22-15(12-4-2-3-7-18-12)20-21-16(22)27-9-14(24)19-11-6-5-10(17)8-13(11)23(25)26/h2-8H,9H2,1H3,(H,19,24)
InChIKeyQRDWHUOESKNRFR-UHFFFAOYSA-N
XLogP3.17
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469139
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3719439
N-[(4-chlorophenyl)methyl]-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465516
N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35772389
N-(4-chloro-2-nitrophenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 31709417
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 27045960
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19733418
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19731853
N-(4-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3390074

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 112770639) is N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccccn1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QRDWHUOESKNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c1-22-15(12-4-2-3-7-18-12)20-21-16(22)27-9-14(24)19-11-6-5-10(17)8-13(11)23(25)26/h2-8H,9H2,1H3,(H,19,24).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 404.84 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 112770639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).