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

C18H17N5S — CID 24626554

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESC=CCn1c(SCc2cn3ccccc3c2C#N)nnc1C1CC1
InChIInChI=1S/C18H17N5S/c1-2-8-23-17(13-6-7-13)20-21-18(23)24-12-14-11-22-9-4-3-5-16(22)15(14)10-19/h2-5,9,11,13H,1,6-8,12H2
InChIKeySHDLDRRZUPJKTD-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.76
Rot. Bonds6

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 24626554) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID24626554
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESC=CCn1c(SCc2cn3ccccc3c2C#N)nnc1C1CC1
InChIInChI=1S/C18H17N5S/c1-2-8-23-17(13-6-7-13)20-21-18(23)24-12-14-11-22-9-4-3-5-16(22)15(14)10-19/h2-5,9,11,13H,1,6-8,12H2
InChIKeySHDLDRRZUPJKTD-UHFFFAOYSA-N
XLogP3.76
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 55482850
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
3-cyclohexyl-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7215074
N-(cyanomethyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 29432434
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582223
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
CID 29385581
3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 51091008
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 78764327
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 47096178

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile (CID 24626554) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile is C=CCn1c(SCc2cn3ccccc3c2C#N)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is SHDLDRRZUPJKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-8-23-17(13-6-7-13)20-21-18(23)24-12-14-11-22-9-4-3-5-16(22)15(14)10-19/h2-5,9,11,13H,1,6-8,12H2.
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 24626554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).