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

C11H11ClN4OS — CID 62882119

IUPAC3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1
InChIInChI=1S/C11H11ClN4OS/c12-8-5-6(13)1-4-9(8)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyOZKCHGUGERQZAK-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.29
Rot. Bonds3

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

3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882119) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882119
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1
InChIInChI=1S/C11H11ClN4OS/c12-8-5-6(13)1-4-9(8)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyOZKCHGUGERQZAK-UHFFFAOYSA-N
XLogP2.29
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147
3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818496
3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106948821
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975714
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 112648796
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882119) is 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is OZKCHGUGERQZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c12-8-5-6(13)1-4-9(8)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17).
What are the key properties of 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.76 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).