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

C15H15N5OS — CID 6035804

IUPAC(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C15H15N5OS/c1-10(17)13(8-16)14(21)9-22-15-19-18-11(2)20(15)12-6-4-3-5-7-12/h3-7H,9,17H2,1-2H3/b13-10+
InChIKeyRLKQDSLNRVHSHR-JLHYYAGUSA-N
MW313.39 g/mol
LogP1.99
Rot. Bonds5

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

(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile (PubChem CID 6035804) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
PubChem CID6035804
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C15H15N5OS/c1-10(17)13(8-16)14(21)9-22-15-19-18-11(2)20(15)12-6-4-3-5-7-12/h3-7H,9,17H2,1-2H3/b13-10+
InChIKeyRLKQDSLNRVHSHR-JLHYYAGUSA-N
XLogP1.99
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile (CID 6035804) is (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is RLKQDSLNRVHSHR-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-10(17)13(8-16)14(21)9-22-15-19-18-11(2)20(15)12-6-4-3-5-7-12/h3-7H,9,17H2,1-2H3/b13-10+.
What are the key properties of (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 313.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 6035804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).