N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine

C14H17N5S — CID 114353289

IUPACN-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
SMILESCCNCC(C)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H17N5S/c1-3-15-9-10(2)13-18-19-12(16-17-14(19)20-13)11-7-5-4-6-8-11/h4-8,10,15H,3,9H2,1-2H3
InChIKeyBBTVIFDWIPIJIO-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.57
Rot. Bonds5

About N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine

N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine (PubChem CID 114353289) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
PubChem CID114353289
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC NameN-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
SMILESCCNCC(C)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H17N5S/c1-3-15-9-10(2)13-18-19-12(16-17-14(19)20-13)11-7-5-4-6-8-11/h4-8,10,15H,3,9H2,1-2H3
InChIKeyBBTVIFDWIPIJIO-UHFFFAOYSA-N
XLogP2.57
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
cyclopropyl-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 114353329
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940
2-methyl-N-[2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]propan-2-amine
CID 114353197
3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
CID 114353253
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120
1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 82044608
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The IUPAC name of N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine (CID 114353289) is N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The canonical SMILES for N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine is CCNCC(C)c1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The InChIKey is BBTVIFDWIPIJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-3-15-9-10(2)13-18-19-12(16-17-14(19)20-13)11-7-5-4-6-8-11/h4-8,10,15H,3,9H2,1-2H3.
What are the key properties of N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine has a molecular weight of 287.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine is sourced from PubChem (CID 114353289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).