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

C16H17N5OS — CID 110401364

IUPACN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nn3c(C4CC4)nnc3s2)cc1C
InChIInChI=1S/C16H17N5OS/c1-9-3-4-12(7-10(9)2)15(22)17-8-13-20-21-14(11-5-6-11)18-19-16(21)23-13/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,22)
InChIKeyUIBCCOVBBNEXMF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.61
Rot. Bonds4

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

N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide (PubChem CID 110401364) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide
PubChem CID110401364
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nn3c(C4CC4)nnc3s2)cc1C
InChIInChI=1S/C16H17N5OS/c1-9-3-4-12(7-10(9)2)15(22)17-8-13-20-21-14(11-5-6-11)18-19-16(21)23-13/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,22)
InChIKeyUIBCCOVBBNEXMF-UHFFFAOYSA-N
XLogP2.61
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3,4-difluorobenzamide
CID 110401260
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110401255
phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401408
4-fluoro-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]benzamide
CID 110401046
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]morpholine-4-carboxamide
CID 110401413
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 110739109
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylmethanamine
CID 114355673
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]furan-2-carboxamide
CID 110401210
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopentanamine
CID 114354348
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide (CID 110401364) is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nn3c(C4CC4)nnc3s2)cc1C.
What is the InChIKey of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide?
The InChIKey is UIBCCOVBBNEXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-9-3-4-12(7-10(9)2)15(22)17-8-13-20-21-14(11-5-6-11)18-19-16(21)23-13/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,22).
What are the key properties of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide?
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide has a molecular weight of 327.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 110401364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).