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

C19H16ClN5OS — CID 33278855

IUPAC3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3coc(-c4cccc(Cl)c4)n3)n2N)cc1
InChIInChI=1S/C19H16ClN5OS/c1-12-5-7-13(8-6-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3
InChIKeyIFGSAYPBSVMGBO-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.57
Rot. Bonds5

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

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 33278855) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID33278855
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3coc(-c4cccc(Cl)c4)n3)n2N)cc1
InChIInChI=1S/C19H16ClN5OS/c1-12-5-7-13(8-6-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3
InChIKeyIFGSAYPBSVMGBO-UHFFFAOYSA-N
XLogP4.57
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593533
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593532
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
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
4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46593769
2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 33276621
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 33278855) is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(SCc3coc(-c4cccc(Cl)c4)n3)n2N)cc1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is IFGSAYPBSVMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-12-5-7-13(8-6-12)17-23-24-19(25(17)21)27-11-16-10-26-18(22-16)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3.
What are the key properties of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 397.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 33278855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).