3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C11H10ClN3OS — CID 67646285

IUPAC3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Sc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C11H10ClN3OS/c1-2-7-15-10(16)13-14-11(15)17-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H,13,16)
InChIKeyFFDGHLMJNNKMOU-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.56
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 67646285) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID67646285
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Sc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C11H10ClN3OS/c1-2-7-15-10(16)13-14-11(15)17-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H,13,16)
InChIKeyFFDGHLMJNNKMOU-UHFFFAOYSA-N
XLogP2.56
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 110005550
3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970392
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970386
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one
CID 162040872
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970395
3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 142335812
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62947335

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 67646285) is 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(Sc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is FFDGHLMJNNKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-2-7-15-10(16)13-14-11(15)17-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H,13,16).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 267.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67646285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).