N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide

C15H16N6OS — CID 138052169

IUPACN-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide
SMILESCc1nnc(C(C)n2cc(CNC(=O)c3ccccc3)nn2)s1
InChIInChI=1S/C15H16N6OS/c1-10(15-19-17-11(2)23-15)21-9-13(18-20-21)8-16-14(22)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,16,22)
InChIKeyKQXCLAPKBKUARV-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.98
Rot. Bonds5

About N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide

N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide (PubChem CID 138052169) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide
PubChem CID138052169
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC NameN-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide
SMILESCc1nnc(C(C)n2cc(CNC(=O)c3ccccc3)nn2)s1
InChIInChI=1S/C15H16N6OS/c1-10(15-19-17-11(2)23-15)21-9-13(18-20-21)8-16-14(22)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,16,22)
InChIKeyKQXCLAPKBKUARV-UHFFFAOYSA-N
XLogP1.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]triazol-4-yl]methyl]ethanamine
CID 167750715
N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide
CID 146094080
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 71733510
N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177651
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
5-[1-[4-(phenylmethoxymethyl)triazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 72846981
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
1-[[1-[(1R)-1-(4-chlorophenyl)ethyl]triazol-4-yl]methyl]-3-methylurea
CID 139019629
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide
CID 11416731

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide (CID 138052169) is N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide is Cc1nnc(C(C)n2cc(CNC(=O)c3ccccc3)nn2)s1.
What is the InChIKey of N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide?
The InChIKey is KQXCLAPKBKUARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-10(15-19-17-11(2)23-15)21-9-13(18-20-21)8-16-14(22)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,16,22).
What are the key properties of N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide?
N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide has a molecular weight of 328.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 138052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).