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

C13H14ClN5O4S — CID 56772929

IUPACpropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
SMILESCCCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN5O4S/c1-3-4-23-12(20)8-5-9(14)11(10(6-8)19(21)22)24-13-17-16-7(2)18(13)15/h5-6H,3-4,15H2,1-2H3
InChIKeyVOSQFHBBUAAWLA-UHFFFAOYSA-N
MW371.81 g/mol
LogP2.58
Rot. Bonds6

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

propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate (PubChem CID 56772929) has the molecular formula C13H14ClN5O4S and a molecular weight of 371.81 g/mol. Its IUPAC name is propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
PubChem CID56772929
Molecular FormulaC13H14ClN5O4S
Molecular Weight371.81 g/mol
Exact Mass371.05
IUPAC Namepropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
SMILESCCCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN5O4S/c1-3-4-23-12(20)8-5-9(14)11(10(6-8)19(21)22)24-13-17-16-7(2)18(13)15/h5-6H,3-4,15H2,1-2H3
InChIKeyVOSQFHBBUAAWLA-UHFFFAOYSA-N
XLogP2.58
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 52.58
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

methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
CID 56772914
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 3938430
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
CID 33473943
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The IUPAC name of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate (CID 56772929) is propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate.
What is the SMILES notation for propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The canonical SMILES for propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate is CCCOC(=O)c1cc(Cl)c(Sc2nnc(C)n2N)c([N+](=O)[O-])c1.
What is the InChIKey of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
The InChIKey is VOSQFHBBUAAWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O4S/c1-3-4-23-12(20)8-5-9(14)11(10(6-8)19(21)22)24-13-17-16-7(2)18(13)15/h5-6H,3-4,15H2,1-2H3.
What are the key properties of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate?
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate has a molecular weight of 371.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate is sourced from PubChem (CID 56772929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).