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

C20H24Cl2N4OS — CID 2600788

IUPAC2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H24Cl2N4OS/c21-14-8-9-16(17(22)12-14)19-23-24-20(26(19)15-6-2-1-3-7-15)28-13-18(27)25-10-4-5-11-25/h8-9,12,15H,1-7,10-11,13H2
InChIKeyFTWKFAMDBZRZNT-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.47
Rot. Bonds5

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

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2600788) has the molecular formula C20H24Cl2N4OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2600788
Molecular FormulaC20H24Cl2N4OS
Molecular Weight439.41 g/mol
Exact Mass438.10
IUPAC Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCCC1
InChIInChI=1S/C20H24Cl2N4OS/c21-14-8-9-16(17(22)12-14)19-23-24-20(26(19)15-6-2-1-3-7-15)28-13-18(27)25-10-4-5-11-25/h8-9,12,15H,1-7,10-11,13H2
InChIKeyFTWKFAMDBZRZNT-UHFFFAOYSA-N
XLogP5.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2600788) is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FTWKFAMDBZRZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4OS/c21-14-8-9-16(17(22)12-14)19-23-24-20(26(19)15-6-2-1-3-7-15)28-13-18(27)25-10-4-5-11-25/h8-9,12,15H,1-7,10-11,13H2.
What are the key properties of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 439.41 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2600788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).