N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide

C17H13ClN6O3S — CID 22424662

IUPACN-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccco4)n3)c2C)cc1Cl
InChIInChI=1S/C17H13ClN6O3S/c1-9-14(21-23-24(9)10-5-6-12(26-2)11(18)8-10)15-19-17(28-22-15)20-16(25)13-4-3-7-27-13/h3-8H,1-2H3,(H,19,20,22,25)
InChIKeyIYKRLXOVCINIHS-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.60
Rot. Bonds5

About N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide

N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide (PubChem CID 22424662) has the molecular formula C17H13ClN6O3S and a molecular weight of 416.85 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
PubChem CID22424662
Molecular FormulaC17H13ClN6O3S
Molecular Weight416.85 g/mol
Exact Mass416.05
IUPAC NameN-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccco4)n3)c2C)cc1Cl
InChIInChI=1S/C17H13ClN6O3S/c1-9-14(21-23-24(9)10-5-6-12(26-2)11(18)8-10)15-19-17(28-22-15)20-16(25)13-4-3-7-27-13/h3-8H,1-2H3,(H,19,20,22,25)
InChIKeyIYKRLXOVCINIHS-UHFFFAOYSA-N
XLogP3.60
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424605
N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 46506758
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424457
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide (CID 22424662) is N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide is COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccco4)n3)c2C)cc1Cl.
What is the InChIKey of N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The InChIKey is IYKRLXOVCINIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O3S/c1-9-14(21-23-24(9)10-5-6-12(26-2)11(18)8-10)15-19-17(28-22-15)20-16(25)13-4-3-7-27-13/h3-8H,1-2H3,(H,19,20,22,25).
What are the key properties of N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 22424662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).