2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole

C22H20N4S — CID 155538037

IUPAC2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole
SMILESC=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1
InChIInChI=1S/C22H20N4S/c1-3-14-25-19-13-9-8-10-17(19)16-20(25)21-23-24-22(27-15-4-2)26(21)18-11-6-5-7-12-18/h3-13,16H,1-2,14-15H2
InChIKeyAHQWGNLPDNWNFS-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.35
Rot. Bonds7

About 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole

2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole (PubChem CID 155538037) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole.

Molecular Properties

Compound Name2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole
PubChem CID155538037
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole
SMILESC=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1
InChIInChI=1S/C22H20N4S/c1-3-14-25-19-13-9-8-10-17(19)16-20(25)21-23-24-22(27-15-4-2)26(21)18-11-6-5-7-12-18/h3-13,16H,1-2,14-15H2
InChIKeyAHQWGNLPDNWNFS-UHFFFAOYSA-N
XLogP5.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((9-Ethyl-9H-carbazol-3-YL)methylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 5347569
8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
2-[(1-Methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44549080
3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2816537
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
3-(Methylsulfanyl)-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 563972
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
1-benzyl-2-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-benzimidazole
CID 1105872
4-Methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene
CID 2895788

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole?
The IUPAC name of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole (CID 155538037) is 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole.
What is the SMILES notation for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole?
The canonical SMILES for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole is C=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1.
What is the InChIKey of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole?
The InChIKey is AHQWGNLPDNWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-3-14-25-19-13-9-8-10-17(19)16-20(25)21-23-24-22(27-15-4-2)26(21)18-11-6-5-7-12-18/h3-13,16H,1-2,14-15H2.
What are the key properties of 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole?
2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole has a molecular weight of 372.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-prop-2-enylindole is sourced from PubChem (CID 155538037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).