3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

C16H12ClN5O2S — CID 46593533

IUPAC3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccco1
InChIInChI=1S/C16H12ClN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2
InChIKeyQCNDVJSRKBAAEF-UHFFFAOYSA-N
MW373.83 g/mol
LogP3.85
Rot. Bonds5

About 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 46593533) has the molecular formula C16H12ClN5O2S and a molecular weight of 373.83 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID46593533
Molecular FormulaC16H12ClN5O2S
Molecular Weight373.83 g/mol
Exact Mass373.04
IUPAC Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccco1
InChIInChI=1S/C16H12ClN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2
InChIKeyQCNDVJSRKBAAEF-UHFFFAOYSA-N
XLogP3.85
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593532
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269817
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562
2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 33276621
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-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
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 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 46593533) is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is Nn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1-c1ccco1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is QCNDVJSRKBAAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2.
What are the key properties of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 373.83 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 46593533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).