2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile

C24H16FN5S — CID 16582223

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cn2ccccc12
InChIInChI=1S/C24H16FN5S/c25-19-9-11-20(12-10-19)30-23(17-6-2-1-3-7-17)27-28-24(30)31-16-18-15-29-13-5-4-8-22(29)21(18)14-26/h1-13,15H,16H2
InChIKeyKBHILAZQLPHJAS-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.49
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 16582223) has the molecular formula C24H16FN5S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID16582223
Molecular FormulaC24H16FN5S
Molecular Weight425.49 g/mol
Exact Mass425.11
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cn2ccccc12
InChIInChI=1S/C24H16FN5S/c25-19-9-11-20(12-10-19)30-23(17-6-2-1-3-7-17)27-28-24(30)31-16-18-15-29-13-5-4-8-22(29)21(18)14-26/h1-13,15H,16H2
InChIKeyKBHILAZQLPHJAS-UHFFFAOYSA-N
XLogP5.49
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile with MolForge

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Related Compounds

3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 55482850
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8871021
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (CID 16582223) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is N#Cc1c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cn2ccccc12.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is KBHILAZQLPHJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5S/c25-19-9-11-20(12-10-19)30-23(17-6-2-1-3-7-17)27-28-24(30)31-16-18-15-29-13-5-4-8-22(29)21(18)14-26/h1-13,15H,16H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16582223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).