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

C17H17N5O4S2 — CID 18085329

IUPACN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C17H17N5O4S2/c1-21-15(9-12-4-3-7-27-12)19-20-17(21)28-10-16(23)18-13-6-5-11(22(24)25)8-14(13)26-2/h3-8H,9-10H2,1-2H3,(H,18,23)
InChIKeyUVTZNEHQBKGGQB-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.12
Rot. Bonds8

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

N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18085329) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18085329
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C17H17N5O4S2/c1-21-15(9-12-4-3-7-27-12)19-20-17(21)28-10-16(23)18-13-6-5-11(22(24)25)8-14(13)26-2/h3-8H,9-10H2,1-2H3,(H,18,23)
InChIKeyUVTZNEHQBKGGQB-UHFFFAOYSA-N
XLogP3.12
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3505023
N-(4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742629
N-(2-fluoro-4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511362
N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7360245
N-(4-cyanophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742752
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 28564045
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296
4-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7742698

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18085329) is N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Cc2cccs2)n1C.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UVTZNEHQBKGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-21-15(9-12-4-3-7-27-12)19-20-17(21)28-10-16(23)18-13-6-5-11(22(24)25)8-14(13)26-2/h3-8H,9-10H2,1-2H3,(H,18,23).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18085329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).