1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide

C15H17N7O2S — CID 154863950

IUPAC1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)Nc2cn[nH]c2-c2nccs2)nn1
InChIInChI=1S/C15H17N7O2S/c1-15(2,3)11(23)8-22-7-10(19-21-22)13(24)18-9-6-17-20-12(9)14-16-4-5-25-14/h4-7H,8H2,1-3H3,(H,17,20)(H,18,24)
InChIKeyRTXMJNICZVUBRP-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.99
Rot. Bonds5

About 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide

1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide (PubChem CID 154863950) has the molecular formula C15H17N7O2S and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide
PubChem CID154863950
Molecular FormulaC15H17N7O2S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)Nc2cn[nH]c2-c2nccs2)nn1
InChIInChI=1S/C15H17N7O2S/c1-15(2,3)11(23)8-22-7-10(19-21-22)13(24)18-9-6-17-20-12(9)14-16-4-5-25-14/h4-7H,8H2,1-3H3,(H,17,20)(H,18,24)
InChIKeyRTXMJNICZVUBRP-UHFFFAOYSA-N
XLogP1.99
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide (CID 154863950) is 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide is CC(C)(C)C(=O)Cn1cc(C(=O)Nc2cn[nH]c2-c2nccs2)nn1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide?
The InChIKey is RTXMJNICZVUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2S/c1-15(2,3)11(23)8-22-7-10(19-21-22)13(24)18-9-6-17-20-12(9)14-16-4-5-25-14/h4-7H,8H2,1-3H3,(H,17,20)(H,18,24).
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide?
1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 154863950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).