(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile

C15H20N6O2S — CID 16585827

IUPAC(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(N2CCOCC2)n1C1CC1
InChIInChI=1S/C15H20N6O2S/c1-10(17)12(8-16)13(22)9-24-15-19-18-14(21(15)11-2-3-11)20-4-6-23-7-5-20/h11H,2-7,9,17H2,1H3/b12-10+
InChIKeyQXAZWZSGFYASSH-ZRDIBKRKSA-N
MW348.43 g/mol
LogP0.87
Rot. Bonds6

About (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile (PubChem CID 16585827) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
PubChem CID16585827
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(N2CCOCC2)n1C1CC1
InChIInChI=1S/C15H20N6O2S/c1-10(17)12(8-16)13(22)9-24-15-19-18-14(21(15)11-2-3-11)20-4-6-23-7-5-20/h11H,2-7,9,17H2,1H3/b12-10+
InChIKeyQXAZWZSGFYASSH-ZRDIBKRKSA-N
XLogP0.87
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile (CID 16585827) is (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nnc(N2CCOCC2)n1C1CC1.
What is the InChIKey of (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is QXAZWZSGFYASSH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-10(17)12(8-16)13(22)9-24-15-19-18-14(21(15)11-2-3-11)20-4-6-23-7-5-20/h11H,2-7,9,17H2,1H3/b12-10+.
What are the key properties of (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 348.43 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 16585827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).