5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine

C13H20N6S — CID 97306254

IUPAC5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@H](Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2
InChIInChI=1S/C13H20N6S/c1-8(10-16-15-9-6-5-7-19(9)10)14-12-18-17-11(20-12)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,18)/t8-/m0/s1
InChIKeyXUGGHIYTDKKLTD-QMMMGPOBSA-N
MW292.41 g/mol
LogP2.55
Rot. Bonds3

About 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 97306254) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID97306254
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@H](Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2
InChIInChI=1S/C13H20N6S/c1-8(10-16-15-9-6-5-7-19(9)10)14-12-18-17-11(20-12)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,18)/t8-/m0/s1
InChIKeyXUGGHIYTDKKLTD-QMMMGPOBSA-N
XLogP2.55
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 97306254) is 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine is C[C@H](Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2.
What is the InChIKey of 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XUGGHIYTDKKLTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N6S/c1-8(10-16-15-9-6-5-7-19(9)10)14-12-18-17-11(20-12)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,18)/t8-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 292.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 97306254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).