4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile

C18H15N5O3S — CID 5101463

IUPAC4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H15N5O3S/c1-10-11(2)15(8-19)18(20-12(10)3)27-9-16-21-22-17(26-16)13-4-6-14(7-5-13)23(24)25/h4-7H,9H2,1-3H3
InChIKeyXGKHHBKQZYLXEW-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.13
Rot. Bonds5

About 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile

4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 5101463) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID5101463
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C#N)c(C)c1C
InChIInChI=1S/C18H15N5O3S/c1-10-11(2)15(8-19)18(20-12(10)3)27-9-16-21-22-17(26-16)13-4-6-14(7-5-13)23(24)25/h4-7H,9H2,1-3H3
InChIKeyXGKHHBKQZYLXEW-UHFFFAOYSA-N
XLogP4.13
TPSA118.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 5101463) is 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is XGKHHBKQZYLXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-10-11(2)15(8-19)18(20-12(10)3)27-9-16-21-22-17(26-16)13-4-6-14(7-5-13)23(24)25/h4-7H,9H2,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 381.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).