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

C13H13N5S — CID 114353256

IUPACN-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
SMILESc1ccc(-c2nnc3sc(CNC4CC4)nn23)cc1
InChIInChI=1S/C13H13N5S/c1-2-4-9(5-3-1)12-15-16-13-18(12)17-11(19-13)8-14-10-6-7-10/h1-5,10,14H,6-8H2
InChIKeyYSDFTLVZRYCTKC-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.10
Rot. Bonds4

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

N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine (PubChem CID 114353256) 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]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
PubChem CID114353256
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]cyclopropanamine
SMILESc1ccc(-c2nnc3sc(CNC4CC4)nn23)cc1
InChIInChI=1S/C13H13N5S/c1-2-4-9(5-3-1)12-15-16-13-18(12)17-11(19-13)8-14-10-6-7-10/h1-5,10,14H,6-8H2
InChIKeyYSDFTLVZRYCTKC-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]cyclopropanamine?
The IUPAC name of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine (CID 114353256) is N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine is c1ccc(-c2nnc3sc(CNC4CC4)nn23)cc1.
What is the InChIKey of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine?
The InChIKey is YSDFTLVZRYCTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-2-4-9(5-3-1)12-15-16-13-18(12)17-11(19-13)8-14-10-6-7-10/h1-5,10,14H,6-8H2.
What are the key properties of N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine?
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine has a molecular weight of 271.35 g/mol, XLogP of 2.10, 4 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]cyclopropanamine is sourced from PubChem (CID 114353256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).