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

C13H15N5O4S — CID 56772754

IUPACpropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O4S/c1-3-6-22-12(19)9-4-5-11(10(7-9)18(20)21)23-13-16-15-8(2)17(13)14/h4-5,7H,3,6,14H2,1-2H3
InChIKeyXKYSSXHWQGVHQE-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.93
Rot. Bonds6

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

propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 56772754) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID56772754
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Namepropyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Sc2nnc(C)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O4S/c1-3-6-22-12(19)9-4-5-11(10(7-9)18(20)21)23-13-16-15-8(2)17(13)14/h4-5,7H,3,6,14H2,1-2H3
InChIKeyXKYSSXHWQGVHQE-UHFFFAOYSA-N
XLogP1.93
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.93
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

ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
CID 56772929
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 9273459
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
methyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate
CID 56772914
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
CID 2078543
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 56772754) is propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is CCCOC(=O)c1ccc(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-nitrobenzoate?
The InChIKey is XKYSSXHWQGVHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-3-6-22-12(19)9-4-5-11(10(7-9)18(20)21)23-13-16-15-8(2)17(13)14/h4-5,7H,3,6,14H2,1-2H3.
What are the key properties of propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 337.36 g/mol, XLogP of 1.93, 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-nitrobenzoate is sourced from PubChem (CID 56772754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).