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

C19H14N6OS — CID 3173728

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1c2ccccc2c2nnc(SCc3nnc(-c4ccccc4)o3)nc21
InChIInChI=1S/C19H14N6OS/c1-25-14-10-6-5-9-13(14)16-17(25)20-19(24-22-16)27-11-15-21-23-18(26-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyFUHBSQFMQJPCDI-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.86
Rot. Bonds4

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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 3173728) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID3173728
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1c2ccccc2c2nnc(SCc3nnc(-c4ccccc4)o3)nc21
InChIInChI=1S/C19H14N6OS/c1-25-14-10-6-5-9-13(14)16-17(25)20-19(24-22-16)27-11-15-21-23-18(26-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyFUHBSQFMQJPCDI-UHFFFAOYSA-N
XLogP3.86
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 3173728) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Cn1c2ccccc2c2nnc(SCc3nnc(-c4ccccc4)o3)nc21.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FUHBSQFMQJPCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-25-14-10-6-5-9-13(14)16-17(25)20-19(24-22-16)27-11-15-21-23-18(26-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 374.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 3173728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).