(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile

C13H14N6OS — CID 18777166

IUPAC(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C13H14N6OS/c1-7-4-8(2)19-12(16-7)17-18-13(19)21-6-11(20)10(5-14)9(3)15/h4H,6,15H2,1-3H3/b10-9+
InChIKeyNHENHHAXKDDOKK-MDZDMXLPSA-N
MW302.36 g/mol
LogP1.16
Rot. Bonds4

About (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile (PubChem CID 18777166) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile
PubChem CID18777166
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C13H14N6OS/c1-7-4-8(2)19-12(16-7)17-18-13(19)21-6-11(20)10(5-14)9(3)15/h4H,6,15H2,1-3H3/b10-9+
InChIKeyNHENHHAXKDDOKK-MDZDMXLPSA-N
XLogP1.16
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile (CID 18777166) is (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is NHENHHAXKDDOKK-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-7-4-8(2)19-12(16-7)17-18-13(19)21-6-11(20)10(5-14)9(3)15/h4H,6,15H2,1-3H3/b10-9+.
What are the key properties of (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 302.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 18777166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).