N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

C18H13ClN6O3S — CID 55482571

IUPACN-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2n1
InChIInChI=1S/C18H13ClN6O3S/c1-10-20-17-12-4-2-3-5-14(12)22-18(24(17)23-10)29-9-16(26)21-15-8-11(25(27)28)6-7-13(15)19/h2-8H,9H2,1H3,(H,21,26)
InChIKeyQASVTNZCRDWPAU-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.88
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (PubChem CID 55482571) has the molecular formula C18H13ClN6O3S and a molecular weight of 428.86 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
PubChem CID55482571
Molecular FormulaC18H13ClN6O3S
Molecular Weight428.86 g/mol
Exact Mass428.05
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2n1
InChIInChI=1S/C18H13ClN6O3S/c1-10-20-17-12-4-2-3-5-14(12)22-18(24(17)23-10)29-9-16(26)21-15-8-11(25(27)28)6-7-13(15)19/h2-8H,9H2,1H3,(H,21,26)
InChIKeyQASVTNZCRDWPAU-UHFFFAOYSA-N
XLogP3.88
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.88
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'}

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Related Compounds

2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23879602
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-(2-methyl-6-propan-2-ylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 46683994
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4670337
N-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 24601199
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
N-(3,3-dimethylbutyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 87019247
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3127706

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (CID 55482571) is N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is Cc1nc2c3ccccc3nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2n1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The InChIKey is QASVTNZCRDWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O3S/c1-10-20-17-12-4-2-3-5-14(12)22-18(24(17)23-10)29-9-16(26)21-15-8-11(25(27)28)6-7-13(15)19/h2-8H,9H2,1H3,(H,21,26).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide has a molecular weight of 428.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 55482571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).