2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C21H22N4O2S — CID 1373294

IUPAC2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-27-18-12-6-5-11-17(18)25-20(16-9-3-2-4-10-16)22-23-21(25)28-15-19(26)24-13-7-8-14-24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyNLQFQVLZUSXPHJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.66
Rot. Bonds6

About 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1373294) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1373294
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-27-18-12-6-5-11-17(18)25-20(16-9-3-2-4-10-16)22-23-21(25)28-15-19(26)24-13-7-8-14-24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyNLQFQVLZUSXPHJ-UHFFFAOYSA-N
XLogP3.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1373294) is 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is NLQFQVLZUSXPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-18-12-6-5-11-17(18)25-20(16-9-3-2-4-10-16)22-23-21(25)28-15-19(26)24-13-7-8-14-24/h2-6,9-12H,7-8,13-15H2,1H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 394.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1373294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).