4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

C17H16N6O4S — CID 27346965

IUPAC4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C17H16N6O4S/c1-27-14-5-3-2-4-12(14)16-20-21-17(22(16)19)28-9-11-7-6-10(15(18)24)8-13(11)23(25)26/h2-8H,9,19H2,1H3,(H2,18,24)
InChIKeyBYTRQXGTYPYFNK-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.97
Rot. Bonds7

About 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (PubChem CID 27346965) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
PubChem CID27346965
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESCOc1ccccc1-c1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C17H16N6O4S/c1-27-14-5-3-2-4-12(14)16-20-21-17(22(16)19)28-9-11-7-6-10(15(18)24)8-13(11)23(25)26/h2-8H,9,19H2,1H3,(H2,18,24)
InChIKeyBYTRQXGTYPYFNK-UHFFFAOYSA-N
XLogP1.97
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
N-(3-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2399177
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27203770
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (CID 27346965) is 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is COc1ccccc1-c1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is BYTRQXGTYPYFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-27-14-5-3-2-4-12(14)16-20-21-17(22(16)19)28-9-11-7-6-10(15(18)24)8-13(11)23(25)26/h2-8H,9,19H2,1H3,(H2,18,24).
What are the key properties of 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 400.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 27346965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).