4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C12H15N5O3S — CID 80883777

IUPAC4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(Sc2n[nH]c(=O)n2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3S/c1-3-4-13-8-5-9(17(19)20)7-10(6-8)21-12-15-14-11(18)16(12)2/h5-7,13H,3-4H2,1-2H3,(H,14,18)
InChIKeyAPXLTIOCCZQVKM-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.99
Rot. Bonds6

About 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80883777) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80883777
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(Sc2n[nH]c(=O)n2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3S/c1-3-4-13-8-5-9(17(19)20)7-10(6-8)21-12-15-14-11(18)16(12)2/h5-7,13H,3-4H2,1-2H3,(H,14,18)
InChIKeyAPXLTIOCCZQVKM-UHFFFAOYSA-N
XLogP1.99
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
CID 80883824
4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883489
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80883777) is 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNc1cc(Sc2n[nH]c(=O)n2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is APXLTIOCCZQVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-3-4-13-8-5-9(17(19)20)7-10(6-8)21-12-15-14-11(18)16(12)2/h5-7,13H,3-4H2,1-2H3,(H,14,18).
What are the key properties of 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 309.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80883777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).