N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline

C14H11N5OS — CID 4898446

IUPACN-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESc1ccc(NCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C14H11N5OS/c1-2-5-10(6-3-1)15-9-12-18-19-13(11-7-4-8-20-11)16-17-14(19)21-12/h1-8,15H,9H2
InChIKeyFBLHHMKVZKUHRV-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.06
Rot. Bonds4

About N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline

N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (PubChem CID 4898446) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
PubChem CID4898446
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC NameN-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
SMILESc1ccc(NCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C14H11N5OS/c1-2-5-10(6-3-1)15-9-12-18-19-13(11-7-4-8-20-11)16-17-14(19)21-12/h1-8,15H,9H2
InChIKeyFBLHHMKVZKUHRV-UHFFFAOYSA-N
XLogP3.06
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 655862
6-[(2-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895175
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493842
3-(furan-2-yl)-6-[2-(furan-2-yl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897639
15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one
CID 122363931
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955
3-(furan-2-yl)-6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135915288
6-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311864
3-(furan-2-yl)-6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135652795

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The IUPAC name of N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline (CID 4898446) is N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The canonical SMILES for N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is c1ccc(NCc2nn3c(-c4ccco4)nnc3s2)cc1.
What is the InChIKey of N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
The InChIKey is FBLHHMKVZKUHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-2-5-10(6-3-1)15-9-12-18-19-13(11-7-4-8-20-11)16-17-14(19)21-12/h1-8,15H,9H2.
What are the key properties of N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline?
N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline has a molecular weight of 297.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline is sourced from PubChem (CID 4898446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).