4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

C11H9FN4O3S — CID 80751780

IUPAC4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(F)cc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C11H9FN4O3S/c12-6-3-8(16(18)19)5-9(4-6)20-11-14-13-10(17)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,17)
InChIKeyPINIIVMQAJMDKB-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.10
Rot. Bonds4

About 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80751780) has the molecular formula C11H9FN4O3S and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80751780
Molecular FormulaC11H9FN4O3S
Molecular Weight296.28 g/mol
Exact Mass296.04
IUPAC Name4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(F)cc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C11H9FN4O3S/c12-6-3-8(16(18)19)5-9(4-6)20-11-14-13-10(17)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,17)
InChIKeyPINIIVMQAJMDKB-UHFFFAOYSA-N
XLogP2.10
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 80751780) is 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2cc(F)cc([N+](=O)[O-])c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PINIIVMQAJMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3S/c12-6-3-8(16(18)19)5-9(4-6)20-11-14-13-10(17)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,17).
What are the key properties of 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-fluoro-5-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80751780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).