5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

C9H11N5OS — CID 18166650

IUPAC5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C9H11N5OS/c1-5-10-7(15-14-5)4-16-9-11-8(12-13-9)6-2-3-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyAHFJUBHTWLXZGH-UHFFFAOYSA-N
MW237.29 g/mol
LogP1.67
Rot. Bonds4

About 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 18166650) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID18166650
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C9H11N5OS/c1-5-10-7(15-14-5)4-16-9-11-8(12-13-9)6-2-3-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyAHFJUBHTWLXZGH-UHFFFAOYSA-N
XLogP1.67
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (CID 18166650) is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CSc2n[nH]c(C3CC3)n2)n1.
What is the InChIKey of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is AHFJUBHTWLXZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-5-10-7(15-14-5)4-16-9-11-8(12-13-9)6-2-3-6/h6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 237.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 18166650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).