N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C17H15N5O3S — CID 134003618

IUPACN-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-12(23)19-14-6-4-7-15(9-14)21-11-18-20-17(21)26-10-13-5-2-3-8-16(13)22(24)25/h2-9,11H,10H2,1H3,(H,19,23)
InChIKeyNXUNUMCGQVNSQO-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.43
Rot. Bonds6

About N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 134003618) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID134003618
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-12(23)19-14-6-4-7-15(9-14)21-11-18-20-17(21)26-10-13-5-2-3-8-16(13)22(24)25/h2-9,11H,10H2,1H3,(H,19,23)
InChIKeyNXUNUMCGQVNSQO-UHFFFAOYSA-N
XLogP3.43
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.43
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-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574438
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 46483943
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
CID 8990489
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55860682
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 137303656
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 134003618) is N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is NXUNUMCGQVNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-12(23)19-14-6-4-7-15(9-14)21-11-18-20-17(21)26-10-13-5-2-3-8-16(13)22(24)25/h2-9,11H,10H2,1H3,(H,19,23).
What are the key properties of N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 369.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 134003618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).