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

C20H18ClN5OS — CID 46593562

IUPAC2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESCCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H18ClN5OS/c1-2-10-26-18(14-6-8-22-9-7-14)24-25-20(26)28-13-17-12-27-19(23-17)15-4-3-5-16(21)11-15/h3-9,11-12H,2,10,13H2,1H3
InChIKeyOPOFNJRQRJXLNP-UHFFFAOYSA-N
MW411.92 g/mol
LogP5.35
Rot. Bonds7

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

2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 46593562) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID46593562
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESCCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccncc1
InChIInChI=1S/C20H18ClN5OS/c1-2-10-26-18(14-6-8-22-9-7-14)24-25-20(26)28-13-17-12-27-19(23-17)15-4-3-5-16(21)11-15/h3-9,11-12H,2,10,13H2,1H3
InChIKeyOPOFNJRQRJXLNP-UHFFFAOYSA-N
XLogP5.35
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
4-[2-[3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55590149
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593533
4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31712517
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46593592
4-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31723229
2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593621
6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51289433
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269817
3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46593733

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (CID 46593562) is 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is CCCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccncc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is OPOFNJRQRJXLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-2-10-26-18(14-6-8-22-9-7-14)24-25-20(26)28-13-17-12-27-19(23-17)15-4-3-5-16(21)11-15/h3-9,11-12H,2,10,13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 411.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 46593562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).