5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

C17H15ClN8OS — CID 127032643

IUPAC5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(CSc3nnc(-c4ccc(Cl)cc4)o3)nn2)c(N)n1
InChIInChI=1S/C17H15ClN8OS/c1-10-20-6-12(15(19)21-10)7-26-8-14(22-25-26)9-28-17-24-23-16(27-17)11-2-4-13(18)5-3-11/h2-6,8H,7,9H2,1H3,(H2,19,20,21)
InChIKeyMIODVWVKPVWRTF-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.00
Rot. Bonds6

About 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 127032643) has the molecular formula C17H15ClN8OS and a molecular weight of 414.88 g/mol. Its IUPAC name is 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID127032643
Molecular FormulaC17H15ClN8OS
Molecular Weight414.88 g/mol
Exact Mass414.08
IUPAC Name5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(CSc3nnc(-c4ccc(Cl)cc4)o3)nn2)c(N)n1
InChIInChI=1S/C17H15ClN8OS/c1-10-20-6-12(15(19)21-10)7-26-8-14(22-25-26)9-28-17-24-23-16(27-17)11-2-4-13(18)5-3-11/h2-6,8H,7,9H2,1H3,(H2,19,20,21)
InChIKeyMIODVWVKPVWRTF-UHFFFAOYSA-N
XLogP3.00
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

2-methyl-5-[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 127030523
5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 127034399
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 90276806
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
CID 90276764
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
CID 155532388
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 18268583

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 127032643) is 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2cc(CSc3nnc(-c4ccc(Cl)cc4)o3)nn2)c(N)n1.
What is the InChIKey of 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is MIODVWVKPVWRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN8OS/c1-10-20-6-12(15(19)21-10)7-26-8-14(22-25-26)9-28-17-24-23-16(27-17)11-2-4-13(18)5-3-11/h2-6,8H,7,9H2,1H3,(H2,19,20,21).
What are the key properties of 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 414.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127032643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).