6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

C20H19FN6OS — CID 133391985

IUPAC6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)n1
InChIInChI=1S/C20H19FN6OS/c21-16-6-4-15(5-7-16)19-24-25-20(29-18-3-1-2-17(14-22)23-18)27(19)9-8-26-10-12-28-13-11-26/h1-7H,8-13H2
InChIKeyRCGVCABPTCSEAL-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.83
Rot. Bonds6

About 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 133391985) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
PubChem CID133391985
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)n1
InChIInChI=1S/C20H19FN6OS/c21-16-6-4-15(5-7-16)19-24-25-20(29-18-3-1-2-17(14-22)23-18)27(19)9-8-26-10-12-28-13-11-26/h1-7H,8-13H2
InChIKeyRCGVCABPTCSEAL-UHFFFAOYSA-N
XLogP2.83
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601853
4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
4-[2-(3-methylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 1435306
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55393423
4-[2-[3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55590149
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55861575
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (CID 133391985) is 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is N#Cc1cccc(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)n1.
What is the InChIKey of 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is RCGVCABPTCSEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-16-6-4-15(5-7-16)19-24-25-20(29-18-3-1-2-17(14-22)23-18)27(19)9-8-26-10-12-28-13-11-26/h1-7H,8-13H2.
What are the key properties of 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 133391985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).