methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate

C11H10ClN5O4S — CID 56772914

IUPACmethyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN5O4S/c1-5-14-15-11(16(5)13)22-9-7(12)3-6(10(18)21-2)4-8(9)17(19)20/h3-4H,13H2,1-2H3
InChIKeyNWFOSZKGPSIHAL-UHFFFAOYSA-N
MW343.75 g/mol
LogP1.80
Rot. Bonds4

About methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate

methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate (PubChem CID 56772914) has the molecular formula C11H10ClN5O4S and a molecular weight of 343.75 g/mol. Its IUPAC name is methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
PubChem CID56772914
Molecular FormulaC11H10ClN5O4S
Molecular Weight343.75 g/mol
Exact Mass343.01
IUPAC Namemethyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN5O4S/c1-5-14-15-11(16(5)13)22-9-7(12)3-6(10(18)21-2)4-8(9)17(19)20/h3-4H,13H2,1-2H3
InChIKeyNWFOSZKGPSIHAL-UHFFFAOYSA-N
XLogP1.80
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 51.80
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'}

Analyze methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
CID 56772929
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The IUPAC name of methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate (CID 56772914) is methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate is COC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The InChIKey is NWFOSZKGPSIHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4S/c1-5-14-15-11(16(5)13)22-9-7(12)3-6(10(18)21-2)4-8(9)17(19)20/h3-4H,13H2,1-2H3.
What are the key properties of methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate has a molecular weight of 343.75 g/mol, XLogP of 1.80, 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-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate is sourced from PubChem (CID 56772914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).