(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine

C15H17N5S — CID 114355644

IUPAC(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine
SMILESNC(c1ccccc1)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C15H17N5S/c16-12(10-6-2-1-3-7-10)14-19-20-13(11-8-4-5-9-11)17-18-15(20)21-14/h1-3,6-7,11-12H,4-5,8-9,16H2
InChIKeyGHXIYOPMZSXTNR-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.89
Rot. Bonds3

About (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine

(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine (PubChem CID 114355644) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine.

Molecular Properties

Compound Name(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine
PubChem CID114355644
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine
SMILESNC(c1ccccc1)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C15H17N5S/c16-12(10-6-2-1-3-7-10)14-19-20-13(11-8-4-5-9-11)17-18-15(20)21-14/h1-3,6-7,11-12H,4-5,8-9,16H2
InChIKeyGHXIYOPMZSXTNR-UHFFFAOYSA-N
XLogP2.89
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine?
The IUPAC name of (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine (CID 114355644) is (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine.
What is the SMILES notation for (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine?
The canonical SMILES for (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine is NC(c1ccccc1)c1nn2c(C3CCCC3)nnc2s1.
What is the InChIKey of (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine?
The InChIKey is GHXIYOPMZSXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c16-12(10-6-2-1-3-7-10)14-19-20-13(11-8-4-5-9-11)17-18-15(20)21-14/h1-3,6-7,11-12H,4-5,8-9,16H2.
What are the key properties of (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine?
(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine has a molecular weight of 299.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylmethanamine is sourced from PubChem (CID 114355644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).