3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C21H17N7O3S — CID 55733191

IUPAC3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c2ccccc2c2nnc(SCc3nc(-c4ccc([N+](=O)[O-])cc4)no3)nc21
InChIInChI=1S/C21H17N7O3S/c1-2-11-27-16-6-4-3-5-15(16)18-20(27)23-21(25-24-18)32-12-17-22-19(26-31-17)13-7-9-14(10-8-13)28(29)30/h3-10H,2,11-12H2,1H3
InChIKeyLNZBJIIIMSAXFM-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.64
Rot. Bonds7

About 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 55733191) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID55733191
Molecular FormulaC21H17N7O3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c2ccccc2c2nnc(SCc3nc(-c4ccc([N+](=O)[O-])cc4)no3)nc21
InChIInChI=1S/C21H17N7O3S/c1-2-11-27-16-6-4-3-5-15(16)18-20(27)23-21(25-24-18)32-12-17-22-19(26-31-17)13-7-9-14(10-8-13)28(29)30/h3-10H,2,11-12H2,1H3
InChIKeyLNZBJIIIMSAXFM-UHFFFAOYSA-N
XLogP4.64
TPSA125.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
N,N-diethyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 3159332
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46481822
1-(5-methylthiophen-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 43056358
1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 171934279
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
2-methyl-N-[4-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 46574474
4-propyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46805124
3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 55772192
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 55733191) is 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCn1c2ccccc2c2nnc(SCc3nc(-c4ccc([N+](=O)[O-])cc4)no3)nc21.
What is the InChIKey of 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LNZBJIIIMSAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S/c1-2-11-27-16-6-4-3-5-15(16)18-20(27)23-21(25-24-18)32-12-17-22-19(26-31-17)13-7-9-14(10-8-13)28(29)30/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 447.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55733191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).