2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H21ClN6OS — CID 9241657

IUPAC2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1=S
InChIInChI=1S/C19H21ClN6OS/c1-3-10-25-13(2)23-26(19(25)28)12-24(16-8-9-16)11-17-21-22-18(27-17)14-4-6-15(20)7-5-14/h3-7,16H,1,8-12H2,2H3
InChIKeyHWJLKLNNRQZUQQ-UHFFFAOYSA-N
MW416.94 g/mol
LogP4.23
Rot. Bonds8

About 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9241657) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID9241657
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1=S
InChIInChI=1S/C19H21ClN6OS/c1-3-10-25-13(2)23-26(19(25)28)12-24(16-8-9-16)11-17-21-22-18(27-17)14-4-6-15(20)7-5-14/h3-7,16H,1,8-12H2,2H3
InChIKeyHWJLKLNNRQZUQQ-UHFFFAOYSA-N
XLogP4.23
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9241657) is 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1=S.
What is the InChIKey of 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is HWJLKLNNRQZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-3-10-25-13(2)23-26(19(25)28)12-24(16-8-9-16)11-17-21-22-18(27-17)14-4-6-15(20)7-5-14/h3-7,16H,1,8-12H2,2H3.
What are the key properties of 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 416.94 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9241657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).