3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H11F3N4OS — CID 62882118

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)6-1-4-9(8(16)5-6)21-11-18-17-10(20)19(11)7-2-3-7/h1,4-5,7H,2-3,16H2,(H,17,20)
InChIKeyJJNGCYCAEAJGAX-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.66
Rot. Bonds3

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882118) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882118
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)6-1-4-9(8(16)5-6)21-11-18-17-10(20)19(11)7-2-3-7/h1,4-5,7H,2-3,16H2,(H,17,20)
InChIKeyJJNGCYCAEAJGAX-UHFFFAOYSA-N
XLogP2.66
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882118) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is JJNGCYCAEAJGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)6-1-4-9(8(16)5-6)21-11-18-17-10(20)19(11)7-2-3-7/h1,4-5,7H,2-3,16H2,(H,17,20).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 316.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).