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

C16H16FN5OS — CID 110385833

IUPAC3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nn2c(C3CC3)nnc2s1)NCc1ccccc1F
InChIInChI=1S/C16H16FN5OS/c17-12-4-2-1-3-11(12)9-18-13(23)7-8-14-21-22-15(10-5-6-10)19-20-16(22)24-14/h1-4,10H,5-9H2,(H,18,23)
InChIKeyAGCSUUFNJWSCEQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.45
Rot. Bonds6

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

3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 110385833) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID110385833
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nn2c(C3CC3)nnc2s1)NCc1ccccc1F
InChIInChI=1S/C16H16FN5OS/c17-12-4-2-1-3-11(12)9-18-13(23)7-8-14-21-22-15(10-5-6-10)19-20-16(22)24-14/h1-4,10H,5-9H2,(H,18,23)
InChIKeyAGCSUUFNJWSCEQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385380
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-2-phenoxyacetamide
CID 110401241
phenyl N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
CID 110401408
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 110385943
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110385926
N-[(2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 115139087
N-[(2-fluorophenyl)methyl]-3-(2-hydroxyphenyl)propanamide
CID 8571246
3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]propanamide
CID 41499879
3-(2-fluorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644779
N-[(2-fluorophenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18105801
N-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 40600143
3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134797629

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide (CID 110385833) is 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide is O=C(CCc1nn2c(C3CC3)nnc2s1)NCc1ccccc1F.
What is the InChIKey of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is AGCSUUFNJWSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c17-12-4-2-1-3-11(12)9-18-13(23)7-8-14-21-22-15(10-5-6-10)19-20-16(22)24-14/h1-4,10H,5-9H2,(H,18,23).
What are the key properties of 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide?
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 345.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 110385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).