2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile

C18H12ClN5S — CID 86915154

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nncn2-c2cccc(Cl)c2)cn2ccccc12
InChIInChI=1S/C18H12ClN5S/c19-14-4-3-5-15(8-14)24-12-21-22-18(24)25-11-13-10-23-7-2-1-6-17(23)16(13)9-20/h1-8,10,12H,11H2
InChIKeyUJOGHQBORBXSPQ-UHFFFAOYSA-N
MW365.85 g/mol
LogP4.34
Rot. Bonds4

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

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 86915154) has the molecular formula C18H12ClN5S and a molecular weight of 365.85 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID86915154
Molecular FormulaC18H12ClN5S
Molecular Weight365.85 g/mol
Exact Mass365.05
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2nncn2-c2cccc(Cl)c2)cn2ccccc12
InChIInChI=1S/C18H12ClN5S/c19-14-4-3-5-15(8-14)24-12-21-22-18(24)25-11-13-10-23-7-2-1-6-17(23)16(13)9-20/h1-8,10,12H,11H2
InChIKeyUJOGHQBORBXSPQ-UHFFFAOYSA-N
XLogP4.34
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile
CID 79130074
3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 51110304
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582223
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
CID 75379263
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582257
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 31801680
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (CID 86915154) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is N#Cc1c(CSc2nncn2-c2cccc(Cl)c2)cn2ccccc12.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is UJOGHQBORBXSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5S/c19-14-4-3-5-15(8-14)24-12-21-22-18(24)25-11-13-10-23-7-2-1-6-17(23)16(13)9-20/h1-8,10,12H,11H2.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 365.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 86915154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).