methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C10H9N5O4S — CID 56772758

IUPACmethyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2nncn2N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4S/c1-19-9(16)6-2-3-8(7(4-6)15(17)18)20-10-13-12-5-14(10)11/h2-5H,11H2,1H3
InChIKeyJXLGCSBYYRSOTE-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.84
Rot. Bonds4

About methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 56772758) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID56772758
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC Namemethyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2nncn2N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4S/c1-19-9(16)6-2-3-8(7(4-6)15(17)18)20-10-13-12-5-14(10)11/h2-5H,11H2,1H3
InChIKeyJXLGCSBYYRSOTE-UHFFFAOYSA-N
XLogP0.84
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.84
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

[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 17391106
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772697
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 56772758) is methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is COC(=O)c1ccc(Sc2nncn2N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is JXLGCSBYYRSOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c1-19-9(16)6-2-3-8(7(4-6)15(17)18)20-10-13-12-5-14(10)11/h2-5H,11H2,1H3.
What are the key properties of methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 295.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 56772758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).