5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

C20H16ClN5OS — CID 78790261

IUPAC5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESC=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1-c1ccncc1
InChIInChI=1S/C20H16ClN5OS/c1-2-10-26-19(14-6-8-22-9-7-14)24-25-20(26)28-13-18-23-12-17(27-18)15-4-3-5-16(21)11-15/h2-9,11-12H,1,10,13H2
InChIKeyLYMLIRSKPLOVEH-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.13
Rot. Bonds7

About 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 78790261) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID78790261
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESC=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1-c1ccncc1
InChIInChI=1S/C20H16ClN5OS/c1-2-10-26-19(14-6-8-22-9-7-14)24-25-20(26)28-13-18-23-12-17(27-18)15-4-3-5-16(21)11-15/h2-9,11-12H,1,10,13H2
InChIKeyLYMLIRSKPLOVEH-UHFFFAOYSA-N
XLogP5.13
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
4-[2-[3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601929
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 17427958
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30439424
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
5-(3-chlorophenyl)-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-1,3-oxazole
CID 37285698
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (CID 78790261) is 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is C=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1-c1ccncc1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is LYMLIRSKPLOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-2-10-26-19(14-6-8-22-9-7-14)24-25-20(26)28-13-18-23-12-17(27-18)15-4-3-5-16(21)11-15/h2-9,11-12H,1,10,13H2.
What are the key properties of 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 409.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 78790261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).