N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide

C18H18N8OS — CID 124541843

IUPACN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1nnc2ccccn12
InChIInChI=1S/C18H18N8OS/c1-28-11-9-15(17-22-21-16-4-2-3-10-25(16)17)20-18(27)13-5-7-14(8-6-13)26-12-19-23-24-26/h2-8,10,12,15H,9,11H2,1H3,(H,20,27)/t15-/m1/s1
InChIKeyYRKDURPCTUFMOF-OAHLLOKOSA-N
MW394.46 g/mol
LogP1.93
Rot. Bonds7

About N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide (PubChem CID 124541843) has the molecular formula C18H18N8OS and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
PubChem CID124541843
Molecular FormulaC18H18N8OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1nnc2ccccn12
InChIInChI=1S/C18H18N8OS/c1-28-11-9-15(17-22-21-16-4-2-3-10-25(16)17)20-18(27)13-5-7-14(8-6-13)26-12-19-23-24-26/h2-8,10,12,15H,9,11H2,1H3,(H,20,27)/t15-/m1/s1
InChIKeyYRKDURPCTUFMOF-OAHLLOKOSA-N
XLogP1.93
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide (CID 124541843) is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide is CSCC[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1nnc2ccccn12.
What is the InChIKey of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is YRKDURPCTUFMOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N8OS/c1-28-11-9-15(17-22-21-16-4-2-3-10-25(16)17)20-18(27)13-5-7-14(8-6-13)26-12-19-23-24-26/h2-8,10,12,15H,9,11H2,1H3,(H,20,27)/t15-/m1/s1.
What are the key properties of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide?
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 394.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 124541843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).