N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine

C13H13N5S — CID 114353248

IUPACN-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H13N5S/c1-2-8-14-9-11-17-18-12(15-16-13(18)19-11)10-6-4-3-5-7-10/h2-7,14H,1,8-9H2
InChIKeyNPULNLNRBOONHF-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.13
Rot. Bonds5

About N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine

N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine (PubChem CID 114353248) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine
PubChem CID114353248
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC NameN-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H13N5S/c1-2-8-14-9-11-17-18-12(15-16-13(18)19-11)10-6-4-3-5-7-10/h2-7,14H,1,8-9H2
InChIKeyNPULNLNRBOONHF-UHFFFAOYSA-N
XLogP2.13
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 114353256
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
1,1,1-trifluoro-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-2-ol
CID 114356323
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690
3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
CID 114353253
3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
CID 114353324
6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51048558
3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353255
1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114353230
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
3-(4-methylphenyl)-6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71820965
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine (CID 114353248) is N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine is C=CCNCc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine?
The InChIKey is NPULNLNRBOONHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-2-8-14-9-11-17-18-12(15-16-13(18)19-11)10-6-4-3-5-7-10/h2-7,14H,1,8-9H2.
What are the key properties of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine?
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine has a molecular weight of 271.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 114353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).