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

C19H22N6O2S — CID 30404381

IUPAC2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(N4CCCC4)n3C3CC3)o2)cc1
InChIInChI=1S/C19H22N6O2S/c1-26-15-8-4-13(5-9-15)17-21-20-16(27-17)12-28-19-23-22-18(24-10-2-3-11-24)25(19)14-6-7-14/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3
InChIKeyISYSMMPLBXYNDU-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.56
Rot. Bonds7

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

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 30404381) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID30404381
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(N4CCCC4)n3C3CC3)o2)cc1
InChIInChI=1S/C19H22N6O2S/c1-26-15-8-4-13(5-9-15)17-21-20-16(27-17)12-28-19-23-22-18(24-10-2-3-11-24)25(19)14-6-7-14/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3
InChIKeyISYSMMPLBXYNDU-UHFFFAOYSA-N
XLogP3.56
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 30404381) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(CSc3nnc(N4CCCC4)n3C3CC3)o2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ISYSMMPLBXYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-26-15-8-4-13(5-9-15)17-21-20-16(27-17)12-28-19-23-22-18(24-10-2-3-11-24)25(19)14-6-7-14/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 398.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 30404381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).