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

C17H13N5O3S — CID 1144479

IUPAC4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C17H13N5O3S/c1-10-7-11(2)19-17(13(10)8-18)26-9-15-20-21-16(25-15)12-5-3-4-6-14(12)22(23)24/h3-7H,9H2,1-2H3
InChIKeyZNQQBOBENQFAGZ-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.82
Rot. Bonds5

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

4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 1144479) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID1144479
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIInChI=1S/C17H13N5O3S/c1-10-7-11(2)19-17(13(10)8-18)26-9-15-20-21-16(25-15)12-5-3-4-6-14(12)22(23)24/h3-7H,9H2,1-2H3
InChIKeyZNQQBOBENQFAGZ-UHFFFAOYSA-N
XLogP3.82
TPSA118.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.82
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 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 1144479) is 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1.
What is the InChIKey of 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is ZNQQBOBENQFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c1-10-7-11(2)19-17(13(10)8-18)26-9-15-20-21-16(25-15)12-5-3-4-6-14(12)22(23)24/h3-7H,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 367.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 1144479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).