3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C14H16N4OS — CID 62882382

IUPAC3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cccc(C#CCN)c2)n[nH]c1=O
InChIInChI=1S/C14H16N4OS/c1-2-18-13(19)16-17-14(18)20-10-12-6-3-5-11(9-12)7-4-8-15/h3,5-6,9H,2,8,10,15H2,1H3,(H,16,19)
InChIKeyFHBDPUMQQCLGMV-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.19
Rot. Bonds4

About 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882382) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882382
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cccc(C#CCN)c2)n[nH]c1=O
InChIInChI=1S/C14H16N4OS/c1-2-18-13(19)16-17-14(18)20-10-12-6-3-5-11(9-12)7-4-8-15/h3,5-6,9H,2,8,10,15H2,1H3,(H,16,19)
InChIKeyFHBDPUMQQCLGMV-UHFFFAOYSA-N
XLogP1.19
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 55129328
3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969973
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582745
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 60704214
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975737
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 47060432
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882382) is 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2cccc(C#CCN)c2)n[nH]c1=O.
What is the InChIKey of 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is FHBDPUMQQCLGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-18-13(19)16-17-14(18)20-10-12-6-3-5-11(9-12)7-4-8-15/h3,5-6,9H,2,8,10,15H2,1H3,(H,16,19).
What are the key properties of 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).