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

C7H11N5S — CID 114352159

IUPACN-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
SMILESCNCCCc1nn2cnnc2s1
InChIInChI=1S/C7H11N5S/c1-8-4-2-3-6-11-12-5-9-10-7(12)13-6/h5,8H,2-4H2,1H3
InChIKeyRDDGCHIEZFKOIK-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.34
Rot. Bonds4

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

N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine (PubChem CID 114352159) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
PubChem CID114352159
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC NameN-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
SMILESCNCCCc1nn2cnnc2s1
InChIInChI=1S/C7H11N5S/c1-8-4-2-3-6-11-12-5-9-10-7(12)13-6/h5,8H,2-4H2,1H3
InChIKeyRDDGCHIEZFKOIK-UHFFFAOYSA-N
XLogP0.34
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The IUPAC name of N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine (CID 114352159) is N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine is CNCCCc1nn2cnnc2s1.
What is the InChIKey of N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
The InChIKey is RDDGCHIEZFKOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S/c1-8-4-2-3-6-11-12-5-9-10-7(12)13-6/h5,8H,2-4H2,1H3.
What are the key properties of N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine?
N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine has a molecular weight of 197.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine is sourced from PubChem (CID 114352159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).