5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide

C13H19N7OS — CID 166311665

IUPAC5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)C1=CC(=NN1)C(=O)NC2(CCSC2)C3=NNN=N3
InChIInChI=1S/C13H19N7OS/c1-12(2,3)9-6-8(15-16-9)10(21)14-13(4-5-22-7-13)11-17-19-20-18-11/h6H,4-5,7H2,1-3H3,(H,14,21)(H,15,16)(H,17,18,19,20)
InChIKeyTVSOWFNSPHJWOH-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.30
Rot. Bonds4

About 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 166311665) has the molecular formula C13H19N7OS and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID166311665
Molecular FormulaC13H19N7OS
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)C1=CC(=NN1)C(=O)NC2(CCSC2)C3=NNN=N3
InChIInChI=1S/C13H19N7OS/c1-12(2,3)9-6-8(15-16-9)10(21)14-13(4-5-22-7-13)11-17-19-20-18-11/h6H,4-5,7H2,1-3H3,(H,14,21)(H,15,16)(H,17,18,19,20)
InChIKeyTVSOWFNSPHJWOH-UHFFFAOYSA-N
XLogP1.30
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity429

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide (CID 166311665) is 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide is CC(C)(C)C1=CC(=NN1)C(=O)NC2(CCSC2)C3=NNN=N3.
What is the InChIKey of 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is TVSOWFNSPHJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-12(2,3)9-6-8(15-16-9)10(21)14-13(4-5-22-7-13)11-17-19-20-18-11/h6H,4-5,7H2,1-3H3,(H,14,21)(H,15,16)(H,17,18,19,20).
What are the key properties of 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-(2H-tetrazol-5-yl)thiolan-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 166311665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).