N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C20H19N7OS — CID 96534362

IUPACN-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-13-21-18-15(9-5-11-26(18)24-13)22-20(28)17-23-19(16-10-6-12-29-16)27(25-17)14-7-3-2-4-8-14/h2-4,6-8,10,12,15H,5,9,11H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyQOJZHRNVJSFMIR-HNNXBMFYSA-N
MW405.49 g/mol
LogP3.16
Rot. Bonds4

About N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 96534362) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID96534362
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N7OS/c1-13-21-18-15(9-5-11-26(18)24-13)22-20(28)17-23-19(16-10-6-12-29-16)27(25-17)14-7-3-2-4-8-14/h2-4,6-8,10,12,15H,5,9,11H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyQOJZHRNVJSFMIR-HNNXBMFYSA-N
XLogP3.16
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 96534362) is N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is QOJZHRNVJSFMIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-13-21-18-15(9-5-11-26(18)24-13)22-20(28)17-23-19(16-10-6-12-29-16)27(25-17)14-7-3-2-4-8-14/h2-4,6-8,10,12,15H,5,9,11H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 96534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).