(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid

C7H9N3O2 — CID 14240957

IUPAC(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)Cn1ccnn1
InChIInChI=1S/C7H9N3O2/c1-6(4-7(11)12)5-10-3-2-8-9-10/h2-4H,5H2,1H3,(H,11,12)/b6-4-
InChIKeyDUWFATGDOXCXAX-XQRVVYSFSA-N
MW167.17 g/mol
LogP0.31
Rot. Bonds3

About (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid

(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid (PubChem CID 14240957) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
PubChem CID14240957
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)Cn1ccnn1
InChIInChI=1S/C7H9N3O2/c1-6(4-7(11)12)5-10-3-2-8-9-10/h2-4H,5H2,1H3,(H,11,12)/b6-4-
InChIKeyDUWFATGDOXCXAX-XQRVVYSFSA-N
XLogP0.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid (CID 14240957) is (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid is C/C(=C/C(=O)O)Cn1ccnn1.
What is the InChIKey of (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid?
The InChIKey is DUWFATGDOXCXAX-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-6(4-7(11)12)5-10-3-2-8-9-10/h2-4H,5H2,1H3,(H,11,12)/b6-4-.
What are the key properties of (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid?
(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid has a molecular weight of 167.17 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 14240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).