3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine

C20H22N4O2S — CID 71521796

IUPAC3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-25-16-8-10-17(11-9-16)26-14-19-22-23-20(27-18-6-2-3-7-18)24(19)15-5-4-12-21-13-15/h4-5,8-13,18H,2-3,6-7,14H2,1H3
InChIKeyBZLVZBXMHHEQOF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.28
Rot. Bonds7

About 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine

3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521796) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71521796
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-25-16-8-10-17(11-9-16)26-14-19-22-23-20(27-18-6-2-3-7-18)24(19)15-5-4-12-21-13-15/h4-5,8-13,18H,2-3,6-7,14H2,1H3
InChIKeyBZLVZBXMHHEQOF-UHFFFAOYSA-N
XLogP4.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (CID 71521796) is 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is COc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is BZLVZBXMHHEQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-25-16-8-10-17(11-9-16)26-14-19-22-23-20(27-18-6-2-3-7-18)24(19)15-5-4-12-21-13-15/h4-5,8-13,18H,2-3,6-7,14H2,1H3.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 382.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).