3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole

C21H20N4S — CID 6402419

IUPAC3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc([C@@H](CCC2CC2)Sc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C21H20N4S/c1-2-6-15(7-3-1)18(13-12-14-10-11-14)26-21-23-20-19(24-25-21)16-8-4-5-9-17(16)22-20/h1-9,14,18H,10-13H2,(H,22,23,25)/t18-/m1/s1
InChIKeyIWIPLOXCLPSDNJ-GOSISDBHSA-N
MW360.49 g/mol
LogP5.53
Rot. Bonds6

About 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole

3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6402419) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6402419
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc([C@@H](CCC2CC2)Sc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C21H20N4S/c1-2-6-15(7-3-1)18(13-12-14-10-11-14)26-21-23-20-19(24-25-21)16-8-4-5-9-17(16)22-20/h1-9,14,18H,10-13H2,(H,22,23,25)/t18-/m1/s1
InChIKeyIWIPLOXCLPSDNJ-GOSISDBHSA-N
XLogP5.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole (CID 6402419) is 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole is c1ccc([C@@H](CCC2CC2)Sc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is IWIPLOXCLPSDNJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N4S/c1-2-6-15(7-3-1)18(13-12-14-10-11-14)26-21-23-20-19(24-25-21)16-8-4-5-9-17(16)22-20/h1-9,14,18H,10-13H2,(H,22,23,25)/t18-/m1/s1.
What are the key properties of 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 360.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6402419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).