2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile

C22H19N5OS — CID 55482850

IUPAC2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESC=CCn1c(SCc2cn3ccccc3c2C#N)nnc1-c1ccccc1OC
InChIInChI=1S/C22H19N5OS/c1-3-11-27-21(17-8-4-5-10-20(17)28-2)24-25-22(27)29-15-16-14-26-12-7-6-9-19(26)18(16)13-23/h3-10,12,14H,1,11,15H2,2H3
InChIKeyRWKLFLLCFJATON-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.56
Rot. Bonds7

About 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile

2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 55482850) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID55482850
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESC=CCn1c(SCc2cn3ccccc3c2C#N)nnc1-c1ccccc1OC
InChIInChI=1S/C22H19N5OS/c1-3-11-27-21(17-8-4-5-10-20(17)28-2)24-25-22(27)29-15-16-14-26-12-7-6-9-19(26)18(16)13-23/h3-10,12,14H,1,11,15H2,2H3
InChIKeyRWKLFLLCFJATON-UHFFFAOYSA-N
XLogP4.56
TPSA68.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
CID 24626554
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582257
5-tert-butyl-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35361568
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112802975
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 30781433
N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7869938
2-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4818154
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40581553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile (CID 55482850) is 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is C=CCn1c(SCc2cn3ccccc3c2C#N)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is RWKLFLLCFJATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-3-11-27-21(17-8-4-5-10-20(17)28-2)24-25-22(27)29-15-16-14-26-12-7-6-9-19(26)18(16)13-23/h3-10,12,14H,1,11,15H2,2H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile?
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 55482850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).