4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H20F2N4S — CID 175884583

IUPAC4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESFc1cccc(F)c1Sc1nnc(CN2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C20H20F2N4S/c21-16-9-6-10-17(22)19(16)27-20-24-23-18(14-25-11-4-5-12-25)26(20)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
InChIKeyHRHJIJFHIYQQIQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.35
Rot. Bonds6

About 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 175884583) has the molecular formula C20H20F2N4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID175884583
Molecular FormulaC20H20F2N4S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESFc1cccc(F)c1Sc1nnc(CN2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C20H20F2N4S/c21-16-9-6-10-17(22)19(16)27-20-24-23-18(14-25-11-4-5-12-25)26(20)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
InChIKeyHRHJIJFHIYQQIQ-UHFFFAOYSA-N
XLogP4.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 175884583) is 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Fc1cccc(F)c1Sc1nnc(CN2CCCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is HRHJIJFHIYQQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4S/c21-16-9-6-10-17(22)19(16)27-20-24-23-18(14-25-11-4-5-12-25)26(20)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2.
What are the key properties of 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 386.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2,6-difluorophenyl)sulfanyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 175884583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).