N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide

C17H17N7OS — CID 23474210

IUPACN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1nnc2ccccn12
InChIInChI=1S/C17H17N7OS/c1-26-9-7-13(16-22-21-15-4-2-3-8-24(15)16)18-17(25)11-5-6-12-14(10-11)20-23-19-12/h2-6,8,10,13H,7,9H2,1H3,(H,18,25)(H,19,20,23)/t13-/m0/s1
InChIKeyJSAIQTRSUXGMOM-ZDUSSCGKSA-N
MW367.44 g/mol
LogP2.22
Rot. Bonds6

About N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide (PubChem CID 23474210) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
PubChem CID23474210
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1nnc2ccccn12
InChIInChI=1S/C17H17N7OS/c1-26-9-7-13(16-22-21-15-4-2-3-8-24(15)16)18-17(25)11-5-6-12-14(10-11)20-23-19-12/h2-6,8,10,13H,7,9H2,1H3,(H,18,25)(H,19,20,23)/t13-/m0/s1
InChIKeyJSAIQTRSUXGMOM-ZDUSSCGKSA-N
XLogP2.22
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
N-Benzyl-4-Methyl-1-Phenyl[1,2,4]triazolo[4,3-A]quinoxaline-8-Carboxamide
CID 71153223
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
N-[(1R)-1-phenylpropyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 44132177
N-[(1R)-1-phenylpropyl]-1-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide
CID 44132343
2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56680221
N-ethyl-1-(2-fluorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71152240
N-ethyl-4-methyl-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153086
N-ethyl-4-methyl-1-(4-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153104
N-ethyl-4-methyl-1-pyridin-4-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153186
N-ethyl-4-methyl-1-pyridin-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153260
N-ethyl-4-methyl-1-pyridin-3-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153327

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide (CID 23474210) is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide is CSCC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1nnc2ccccn12.
What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is JSAIQTRSUXGMOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N7OS/c1-26-9-7-13(16-22-21-15-4-2-3-8-24(15)16)18-17(25)11-5-6-12-14(10-11)20-23-19-12/h2-6,8,10,13H,7,9H2,1H3,(H,18,25)(H,19,20,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide?
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 367.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 23474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).