2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine

C19H20ClN5S — CID 46691852

IUPAC2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESClc1ccccc1-n1c(SCCc2ccccn2)nnc1N1CCCC1
InChIInChI=1S/C19H20ClN5S/c20-16-8-1-2-9-17(16)25-18(24-12-5-6-13-24)22-23-19(25)26-14-10-15-7-3-4-11-21-15/h1-4,7-9,11H,5-6,10,12-14H2
InChIKeyFFPNMMSIYZQKOM-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.25
Rot. Bonds6

About 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine

2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (PubChem CID 46691852) has the molecular formula C19H20ClN5S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
PubChem CID46691852
Molecular FormulaC19H20ClN5S
Molecular Weight385.92 g/mol
Exact Mass385.11
IUPAC Name2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESClc1ccccc1-n1c(SCCc2ccccn2)nnc1N1CCCC1
InChIInChI=1S/C19H20ClN5S/c20-16-8-1-2-9-17(16)25-18(24-12-5-6-13-24)22-23-19(25)26-14-10-15-7-3-4-11-21-15/h1-4,7-9,11H,5-6,10,12-14H2
InChIKeyFFPNMMSIYZQKOM-UHFFFAOYSA-N
XLogP4.25
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The IUPAC name of 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (CID 46691852) is 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is Clc1ccccc1-n1c(SCCc2ccccn2)nnc1N1CCCC1.
What is the InChIKey of 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The InChIKey is FFPNMMSIYZQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5S/c20-16-8-1-2-9-17(16)25-18(24-12-5-6-13-24)22-23-19(25)26-14-10-15-7-3-4-11-21-15/h1-4,7-9,11H,5-6,10,12-14H2.
What are the key properties of 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine has a molecular weight of 385.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is sourced from PubChem (CID 46691852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).