5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide

C9H12N6OS — CID 114913663

IUPAC5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cnns2)n[nH]1
InChIInChI=1S/C9H12N6OS/c1-9(2,3)8-12-6(13-14-8)7(16)11-5-4-10-15-17-5/h4H,1-3H3,(H,11,16)(H,12,13,14)
InChIKeyICTBVZFBMQGUHS-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.21
Rot. Bonds2

About 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114913663) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID114913663
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cnns2)n[nH]1
InChIInChI=1S/C9H12N6OS/c1-9(2,3)8-12-6(13-14-8)7(16)11-5-4-10-15-17-5/h4H,1-3H3,(H,11,16)(H,12,13,14)
InChIKeyICTBVZFBMQGUHS-UHFFFAOYSA-N
XLogP1.21
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide (CID 114913663) is 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide is CC(C)(C)c1nc(C(=O)Nc2cnns2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ICTBVZFBMQGUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c1-9(2,3)8-12-6(13-14-8)7(16)11-5-4-10-15-17-5/h4H,1-3H3,(H,11,16)(H,12,13,14).
What are the key properties of 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 252.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114913663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).