2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole

C18H23N5OS2 — CID 18130320

IUPAC2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(CSc3nnc(C(C)C)n3C3CC3)o2)cc1C
InChIInChI=1S/C18H23N5OS2/c1-5-13-11(4)8-14(26-13)17-21-19-15(24-17)9-25-18-22-20-16(10(2)3)23(18)12-6-7-12/h8,10,12H,5-7,9H2,1-4H3
InChIKeyXSSAKOAFUMTISJ-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.01
Rot. Bonds7

About 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole

2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 18130320) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID18130320
Molecular FormulaC18H23N5OS2
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Name2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(CSc3nnc(C(C)C)n3C3CC3)o2)cc1C
InChIInChI=1S/C18H23N5OS2/c1-5-13-11(4)8-14(26-13)17-21-19-15(24-17)9-25-18-22-20-16(10(2)3)23(18)12-6-7-12/h8,10,12H,5-7,9H2,1-4H3
InChIKeyXSSAKOAFUMTISJ-UHFFFAOYSA-N
XLogP5.01
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole (CID 18130320) is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole is CCc1sc(-c2nnc(CSc3nnc(C(C)C)n3C3CC3)o2)cc1C.
What is the InChIKey of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is XSSAKOAFUMTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-5-13-11(4)8-14(26-13)17-21-19-15(24-17)9-25-18-22-20-16(10(2)3)23(18)12-6-7-12/h8,10,12H,5-7,9H2,1-4H3.
What are the key properties of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole?
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 389.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 18130320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).