5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

C19H14N6OS — CID 2963029

IUPAC5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESC=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIInChI=1S/C19H14N6OS/c1-2-9-25-16-6-4-3-5-13(16)17-18(25)20-19(22-21-17)27-11-12-7-8-14-15(10-12)24-26-23-14/h2-8,10H,1,9,11H2
InChIKeyCBDVEMJKSUSVCA-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.99
Rot. Bonds5

About 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (PubChem CID 2963029) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
PubChem CID2963029
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC Name5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESC=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIInChI=1S/C19H14N6OS/c1-2-9-25-16-6-4-3-5-13(16)17-18(25)20-19(22-21-17)27-11-12-7-8-14-15(10-12)24-26-23-14/h2-8,10H,1,9,11H2
InChIKeyCBDVEMJKSUSVCA-UHFFFAOYSA-N
XLogP3.99
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole with MolForge

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Related Compounds

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
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
5-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
CID 2823079
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
3-[(2,1,3-benzoxadiazol-5-ylmethyl)sulfanyl]-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 2963037
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
3-((4-Nitrobenzyl)thio)-5H-[1,2,4]triazino[5,6-b]indole
CID 6401050
3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 8916493

Frequently Asked Questions

What is the IUPAC name of 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (CID 2963029) is 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is C=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21.
What is the InChIKey of 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The InChIKey is CBDVEMJKSUSVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-2-9-25-16-6-4-3-5-13(16)17-18(25)20-19(22-21-17)27-11-12-7-8-14-15(10-12)24-26-23-14/h2-8,10H,1,9,11H2.
What are the key properties of 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole has a molecular weight of 374.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2963029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).