N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide

C18H15N5OS — CID 110401099

IUPACN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
SMILESCc1nnc2sc(CNC(=O)c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C18H15N5OS/c1-12-20-21-18-23(12)22-16(25-18)11-19-17(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,24)
InChIKeyKVGOLPQUIFDSBG-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.09
Rot. Bonds4

About N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide

N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide (PubChem CID 110401099) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
PubChem CID110401099
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
SMILESCc1nnc2sc(CNC(=O)c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C18H15N5OS/c1-12-20-21-18-23(12)22-16(25-18)11-19-17(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,24)
InChIKeyKVGOLPQUIFDSBG-UHFFFAOYSA-N
XLogP3.09
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide?
The IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide (CID 110401099) is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide is Cc1nnc2sc(CNC(=O)c3ccc(-c4ccccc4)cc3)nn12.
What is the InChIKey of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide?
The InChIKey is KVGOLPQUIFDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12-20-21-18-23(12)22-16(25-18)11-19-17(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,24).
What are the key properties of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide?
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide has a molecular weight of 349.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide is sourced from PubChem (CID 110401099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).