1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide

C15H17N5OS — CID 144786935

IUPAC1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C15H17N5OS/c16-14(22)11-4-3-9-19(10-11)15(21)12-5-1-2-6-13(12)20-17-7-8-18-20/h1-2,5-8,11H,3-4,9-10H2,(H2,16,22)
InChIKeyHGQDTXIOLIAVKV-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.41
Rot. Bonds3

About 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide

1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide (PubChem CID 144786935) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
PubChem CID144786935
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C15H17N5OS/c16-14(22)11-4-3-9-19(10-11)15(21)12-5-1-2-6-13(12)20-17-7-8-18-20/h1-2,5-8,11H,3-4,9-10H2,(H2,16,22)
InChIKeyHGQDTXIOLIAVKV-UHFFFAOYSA-N
XLogP1.41
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
CID 145108146
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417327
[(3R)-3-(quinoxalin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134503247
[(3R)-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134153918
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624
[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565445
(3-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 143981180
(3-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 145108171
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
[3-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145069809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide?
The IUPAC name of 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide (CID 144786935) is 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide.
What is the SMILES notation for 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide?
The canonical SMILES for 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide is NC(=S)C1CCCN(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide?
The InChIKey is HGQDTXIOLIAVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c16-14(22)11-4-3-9-19(10-11)15(21)12-5-1-2-6-13(12)20-17-7-8-18-20/h1-2,5-8,11H,3-4,9-10H2,(H2,16,22).
What are the key properties of 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide?
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide has a molecular weight of 315.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide is sourced from PubChem (CID 144786935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).