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

C17H12ClN5OS — CID 50810862

IUPAC2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1Cl
InChIInChI=1S/C17H12ClN5OS/c18-14-4-2-1-3-13(14)15(24)19-9-11-5-7-12(8-6-11)16-22-23-10-20-21-17(23)25-16/h1-8,10H,9H2,(H,19,24)
InChIKeyMASZAEKHNJWTRY-UHFFFAOYSA-N
MW369.84 g/mol
LogP3.44
Rot. Bonds4

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

2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 50810862) has the molecular formula C17H12ClN5OS and a molecular weight of 369.84 g/mol. Its IUPAC name is 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID50810862
Molecular FormulaC17H12ClN5OS
Molecular Weight369.84 g/mol
Exact Mass369.05
IUPAC Name2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1Cl
InChIInChI=1S/C17H12ClN5OS/c18-14-4-2-1-3-13(14)15(24)19-9-11-5-7-12(8-6-11)16-22-23-10-20-21-17(23)25-16/h1-8,10H,9H2,(H,19,24)
InChIKeyMASZAEKHNJWTRY-UHFFFAOYSA-N
XLogP3.44
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 50811081
2-chloro-N-[[4-(furan-3-yl)phenyl]methyl]benzamide
CID 119103308
3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247144
2,5-dichloro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4679677
N-[(4-aminophenyl)methyl]-2-chlorobenzamide
CID 39360992
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401681
N-[[4-(2-aminoethyl)phenyl]methyl]-2-chlorobenzamide
CID 62502652
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
CID 3915193
2,3-dichloro-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17162984
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 50810862) is 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is MASZAEKHNJWTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5OS/c18-14-4-2-1-3-13(14)15(24)19-9-11-5-7-12(8-6-11)16-22-23-10-20-21-17(23)25-16/h1-8,10H,9H2,(H,19,24).
What are the key properties of 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 369.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 50810862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).