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

C14H12N6OS — CID 110385330

IUPACN-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)Nc3ccc(C#N)cc3)nn12
InChIInChI=1S/C14H12N6OS/c1-8(2)11-17-18-14-20(11)19-13(22-14)12(21)16-10-5-3-9(7-15)4-6-10/h3-6,8H,1-2H3,(H,16,21)
InChIKeyCMOJIDNOZRULMY-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.43
Rot. Bonds3

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

N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385330) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385330
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC NameN-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCC(C)c1nnc2sc(C(=O)Nc3ccc(C#N)cc3)nn12
InChIInChI=1S/C14H12N6OS/c1-8(2)11-17-18-14-20(11)19-13(22-14)12(21)16-10-5-3-9(7-15)4-6-10/h3-6,8H,1-2H3,(H,16,21)
InChIKeyCMOJIDNOZRULMY-UHFFFAOYSA-N
XLogP2.43
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385253
N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385307
N-(2-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385252
N-(2-methoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385269
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380
2-N-(4-cyanophenyl)-6-N-(4-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109100676
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
CID 110385107
methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
CID 110385486
N-(4-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxamide
CID 110864985

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385330) is N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CC(C)c1nnc2sc(C(=O)Nc3ccc(C#N)cc3)nn12.
What is the InChIKey of N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is CMOJIDNOZRULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c1-8(2)11-17-18-14-20(11)19-13(22-14)12(21)16-10-5-3-9(7-15)4-6-10/h3-6,8H,1-2H3,(H,16,21).
What are the key properties of N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).