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

C22H19N5O4S — CID 1300419

IUPAC2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4S/c1-13-7-8-16(11-18(13)27(30)31)23-20(29)12-32-22-25-24-21(26(22)2)17-9-14-5-3-4-6-15(14)10-19(17)28/h3-11,28H,12H2,1-2H3,(H,23,29)
InChIKeyWENOAYMMRCIWPX-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.29
Rot. Bonds6

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

2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 1300419) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID1300419
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4S/c1-13-7-8-16(11-18(13)27(30)31)23-20(29)12-32-22-25-24-21(26(22)2)17-9-14-5-3-4-6-15(14)10-19(17)28/h3-11,28H,12H2,1-2H3,(H,23,29)
InChIKeyWENOAYMMRCIWPX-UHFFFAOYSA-N
XLogP4.29
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41225160
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2226207
N-(4-fluoro-3-nitrophenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41382079
2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 38113594
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3135779
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2227865
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1123949
N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
2-fluoro-N-[1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4208611
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 1300419) is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is WENOAYMMRCIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-13-7-8-16(11-18(13)27(30)31)23-20(29)12-32-22-25-24-21(26(22)2)17-9-14-5-3-4-6-15(14)10-19(17)28/h3-11,28H,12H2,1-2H3,(H,23,29).
What are the key properties of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 449.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 1300419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).