4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

C18H18N4OS — CID 2509756

IUPAC4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-3-11-22-17(15-7-9-19-10-8-15)20-21-18(22)24-13-14-5-4-6-16(12-14)23-2/h3-10,12H,1,11,13H2,2H3
InChIKeyFASXDKMSVUGYLK-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.83
Rot. Bonds7

About 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2509756) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2509756
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N4OS/c1-3-11-22-17(15-7-9-19-10-8-15)20-21-18(22)24-13-14-5-4-6-16(12-14)23-2/h3-10,12H,1,11,13H2,2H3
InChIKeyFASXDKMSVUGYLK-UHFFFAOYSA-N
XLogP3.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (CID 2509756) is 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is C=CCn1c(SCc2cccc(OC)c2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FASXDKMSVUGYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-11-22-17(15-7-9-19-10-8-15)20-21-18(22)24-13-14-5-4-6-16(12-14)23-2/h3-10,12H,1,11,13H2,2H3.
What are the key properties of 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 338.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2509756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).