N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C17H21N5OS — CID 110385252

IUPACN-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)Nc3ccccc3C(C)(C)C)nn12
InChIInChI=1S/C17H21N5OS/c1-10(2)13-19-20-16-22(13)21-15(24-16)14(23)18-12-9-7-6-8-11(12)17(3,4)5/h6-10H,1-5H3,(H,18,23)
InChIKeyKSKXOCPGURLPTR-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.86
Rot. Bonds3

About N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385252) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385252
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)Nc3ccccc3C(C)(C)C)nn12
InChIInChI=1S/C17H21N5OS/c1-10(2)13-19-20-16-22(13)21-15(24-16)14(23)18-12-9-7-6-8-11(12)17(3,4)5/h6-10H,1-5H3,(H,18,23)
InChIKeyKSKXOCPGURLPTR-UHFFFAOYSA-N
XLogP3.86
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385269
N-(2-tert-butylphenyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386071
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385330
N-(2-ethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384875
N-(2-chlorophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385075
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
N-(2-tert-butylphenyl)-1-methylpyrazole-4-carboxamide
CID 844627
3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097819
N-(2-tert-butylphenyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110858372
N-(2-tert-butylphenyl)pyridine-4-carboxamide
CID 2446338
N-quinolin-8-yl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385118

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385252) is N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)c1nnc2sc(C(=O)Nc3ccccc3C(C)(C)C)nn12.
What is the InChIKey of N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is KSKXOCPGURLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10(2)13-19-20-16-22(13)21-15(24-16)14(23)18-12-9-7-6-8-11(12)17(3,4)5/h6-10H,1-5H3,(H,18,23).
What are the key properties of N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).