5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C17H16N6OS2 — CID 2226469

IUPAC5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1
InChIInChI=1S/C17H16N6OS2/c1-2-9-23-16(12-5-7-18-8-6-12)20-21-17(23)26-11-14-19-15(22-24-14)13-4-3-10-25-13/h3-8,10H,2,9,11H2,1H3
InChIKeyQKUJRBBFTMDQIP-UHFFFAOYSA-N
MW384.49 g/mol
LogP4.15
Rot. Bonds7

About 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 2226469) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID2226469
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1
InChIInChI=1S/C17H16N6OS2/c1-2-9-23-16(12-5-7-18-8-6-12)20-21-17(23)26-11-14-19-15(22-24-14)13-4-3-10-25-13/h3-8,10H,2,9,11H2,1H3
InChIKeyQKUJRBBFTMDQIP-UHFFFAOYSA-N
XLogP4.15
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 2226469) is 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1.
What is the InChIKey of 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is QKUJRBBFTMDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-2-9-23-16(12-5-7-18-8-6-12)20-21-17(23)26-11-14-19-15(22-24-14)13-4-3-10-25-13/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 384.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 2226469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).