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

C13H13N5S — CID 114354441

IUPACN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
SMILESc1ccc(NCc2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C13H13N5S/c1-2-4-10(5-3-1)14-8-11-17-18-12(9-6-7-9)15-16-13(18)19-11/h1-5,9,14H,6-8H2
InChIKeyCCJOJULWCWEELK-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.68
Rot. Bonds4

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

N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline (PubChem CID 114354441) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
PubChem CID114354441
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC NameN-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
SMILESc1ccc(NCc2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C13H13N5S/c1-2-4-10(5-3-1)14-8-11-17-18-12(9-6-7-9)15-16-13(18)19-11/h1-5,9,14H,6-8H2
InChIKeyCCJOJULWCWEELK-UHFFFAOYSA-N
XLogP2.68
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline?
The IUPAC name of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline (CID 114354441) is N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline.
What is the SMILES notation for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline?
The canonical SMILES for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline is c1ccc(NCc2nn3c(C4CC4)nnc3s2)cc1.
What is the InChIKey of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline?
The InChIKey is CCJOJULWCWEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-2-4-10(5-3-1)14-8-11-17-18-12(9-6-7-9)15-16-13(18)19-11/h1-5,9,14H,6-8H2.
What are the key properties of N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline?
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline has a molecular weight of 271.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline is sourced from PubChem (CID 114354441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).