(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

C19H18N8S — CID 25145475

IUPAC(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
SMILESC[C@H](N)c1nn2c(Cc3ccc4ncc(-c5cnn(C)c5)cc4c3)nnc2s1
InChIInChI=1S/C19H18N8S/c1-11(20)18-25-27-17(23-24-19(27)28-18)6-12-3-4-16-13(5-12)7-14(8-21-16)15-9-22-26(2)10-15/h3-5,7-11H,6,20H2,1-2H3/t11-/m0/s1
InChIKeyIFXXMVIGUCSDKF-NSHDSACASA-N
MW390.48 g/mol
LogP2.74
Rot. Bonds4

About (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (PubChem CID 25145475) has the molecular formula C19H18N8S and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
PubChem CID25145475
Molecular FormulaC19H18N8S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
SMILESC[C@H](N)c1nn2c(Cc3ccc4ncc(-c5cnn(C)c5)cc4c3)nnc2s1
InChIInChI=1S/C19H18N8S/c1-11(20)18-25-27-17(23-24-19(27)28-18)6-12-3-4-16-13(5-12)7-14(8-21-16)15-9-22-26(2)10-15/h3-5,7-11H,6,20H2,1-2H3/t11-/m0/s1
InChIKeyIFXXMVIGUCSDKF-NSHDSACASA-N
XLogP2.74
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (CID 25145475) is (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is C[C@H](N)c1nn2c(Cc3ccc4ncc(-c5cnn(C)c5)cc4c3)nnc2s1.
What is the InChIKey of (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The InChIKey is IFXXMVIGUCSDKF-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N8S/c1-11(20)18-25-27-17(23-24-19(27)28-18)6-12-3-4-16-13(5-12)7-14(8-21-16)15-9-22-26(2)10-15/h3-5,7-11H,6,20H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine has a molecular weight of 390.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is sourced from PubChem (CID 25145475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).