5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide

C13H15N5OS — CID 169404659

IUPAC5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C13H15N5OS/c14-13(19)12-11(15-17-16-12)9-1-3-10(4-2-9)18-5-7-20-8-6-18/h1-4H,5-8H2,(H2,14,19)(H,15,16,17)
InChIKeyQWYNSGKVKVUTKY-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.12
Rot. Bonds3

About 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide

5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide (PubChem CID 169404659) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide
PubChem CID169404659
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C13H15N5OS/c14-13(19)12-11(15-17-16-12)9-1-3-10(4-2-9)18-5-7-20-8-6-18/h1-4H,5-8H2,(H2,14,19)(H,15,16,17)
InChIKeyQWYNSGKVKVUTKY-UHFFFAOYSA-N
XLogP1.12
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-morpholin-4-ylphenyl)-2H-triazole-4-carboxamide
CID 169402181
5-[4-(pyrrolidine-1-carbonyl)phenyl]-2H-triazole-4-carboxamide
CID 169403975
5-(4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169401962
5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402955
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
5-[4-(N-methylanilino)phenyl]-2H-triazole-4-carboxamide
CID 169402424
5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402641
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-[4-(2-pyrimidin-5-ylethynyl)phenyl]-2H-triazole-4-carboxamide
CID 169403167
5-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403164
5-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402586
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046

Frequently Asked Questions

What is the IUPAC name of 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide (CID 169404659) is 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc(N2CCSCC2)cc1.
What is the InChIKey of 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide?
The InChIKey is QWYNSGKVKVUTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c14-13(19)12-11(15-17-16-12)9-1-3-10(4-2-9)18-5-7-20-8-6-18/h1-4H,5-8H2,(H2,14,19)(H,15,16,17).
What are the key properties of 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide?
5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-thiomorpholin-4-ylphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).