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

C11H9ClN6OS — CID 110656482

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN6OS/c12-8-3-1-7(2-4-8)10-16-15-9(19-10)5-20-11-17-14-6-18(11)13/h1-4,6H,5,13H2
InChIKeyRRHKEYDBPPTAJF-UHFFFAOYSA-N
MW308.75 g/mol
LogP1.99
Rot. Bonds4

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

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 110656482) has the molecular formula C11H9ClN6OS and a molecular weight of 308.75 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID110656482
Molecular FormulaC11H9ClN6OS
Molecular Weight308.75 g/mol
Exact Mass308.02
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN6OS/c12-8-3-1-7(2-4-8)10-16-15-9(19-10)5-20-11-17-14-6-18(11)13/h1-4,6H,5,13H2
InChIKeyRRHKEYDBPPTAJF-UHFFFAOYSA-N
XLogP1.99
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(4-chlorophenyl)-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8723130
2-(4-chlorophenyl)-5-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 28563705
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491
2-(4-bromophenyl)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16535773
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 97078393

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 110656482) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RRHKEYDBPPTAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6OS/c12-8-3-1-7(2-4-8)10-16-15-9(19-10)5-20-11-17-14-6-18(11)13/h1-4,6H,5,13H2.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 308.75 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 110656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).