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

C11H11N5O3S — CID 62883368

IUPAC3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11N5O3S/c12-8-5-7(16(18)19)3-4-9(8)20-11-14-13-10(17)15(11)6-1-2-6/h3-6H,1-2,12H2,(H,13,17)
InChIKeyAGQKVPYZTDAPRU-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.55
Rot. Bonds4

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

3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62883368) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62883368
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11N5O3S/c12-8-5-7(16(18)19)3-4-9(8)20-11-14-13-10(17)15(11)6-1-2-6/h3-6H,1-2,12H2,(H,13,17)
InChIKeyAGQKVPYZTDAPRU-UHFFFAOYSA-N
XLogP1.55
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62883368) is 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is AGQKVPYZTDAPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c12-8-5-7(16(18)19)3-4-9(8)20-11-14-13-10(17)15(11)6-1-2-6/h3-6H,1-2,12H2,(H,13,17).
What are the key properties of 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).