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

C11H11ClN4OS — CID 104835606

IUPAC3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11ClN4OS/c12-7-2-1-3-8(9(7)13)18-11-15-14-10(17)16(11)6-4-5-6/h1-3,6H,4-5,13H2,(H,14,17)
InChIKeyFBPRSEMIMFHFNB-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.29
Rot. Bonds3

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

3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 104835606) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID104835606
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11ClN4OS/c12-7-2-1-3-8(9(7)13)18-11-15-14-10(17)16(11)6-4-5-6/h1-3,6H,4-5,13H2,(H,14,17)
InChIKeyFBPRSEMIMFHFNB-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-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975714
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106948821
3-[2-amino-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883560
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928909
4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62884640
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 112648796

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 104835606) is 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is FBPRSEMIMFHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c12-7-2-1-3-8(9(7)13)18-11-15-14-10(17)16(11)6-4-5-6/h1-3,6H,4-5,13H2,(H,14,17).
What are the key properties of 3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-3-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-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 104835606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).