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

C18H13FN6S — CID 16582257

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nnc(-c3ccccc3F)n2N)cn2ccccc12
InChIInChI=1S/C18H13FN6S/c19-15-6-2-1-5-13(15)17-22-23-18(25(17)21)26-11-12-10-24-8-4-3-7-16(24)14(12)9-20/h1-8,10H,11,21H2
InChIKeyLYEZXIBXZPZEOE-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.21
Rot. Bonds4

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

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 16582257) has the molecular formula C18H13FN6S and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID16582257
Molecular FormulaC18H13FN6S
Molecular Weight364.41 g/mol
Exact Mass364.09
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nnc(-c3ccccc3F)n2N)cn2ccccc12
InChIInChI=1S/C18H13FN6S/c19-15-6-2-1-5-13(15)17-22-23-18(25(17)21)26-11-12-10-24-8-4-3-7-16(24)14(12)9-20/h1-8,10H,11,21H2
InChIKeyLYEZXIBXZPZEOE-UHFFFAOYSA-N
XLogP3.21
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582223
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989790
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 55482850
2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile
CID 43249041
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(2-fluorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31906112
2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 47017760
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
CID 75379263
2-[(3-amino-4-pyridinyl)sulfanylmethyl]indolizine-1-carbonitrile
CID 43299742
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
CID 24626554

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (CID 16582257) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is N#Cc1c(CSc2nnc(-c3ccccc3F)n2N)cn2ccccc12.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is LYEZXIBXZPZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6S/c19-15-6-2-1-5-13(15)17-22-23-18(25(17)21)26-11-12-10-24-8-4-3-7-16(24)14(12)9-20/h1-8,10H,11,21H2.
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 364.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16582257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).