(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid

C8H12N4O2 — CID 174741915

IUPAC(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
SMILESCN(C)/C=C(/Cn1ccnn1)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-11(2)5-7(8(13)14)6-12-4-3-9-10-12/h3-5H,6H2,1-2H3,(H,13,14)/b7-5-
InChIKeyNCQXECZGMJILRY-ALCCZGGFSA-N
MW196.21 g/mol
LogP-0.19
Rot. Bonds4

About (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid

(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid (PubChem CID 174741915) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
PubChem CID174741915
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
SMILESCN(C)/C=C(/Cn1ccnn1)C(=O)O
InChIInChI=1S/C8H12N4O2/c1-11(2)5-7(8(13)14)6-12-4-3-9-10-12/h3-5H,6H2,1-2H3,(H,13,14)/b7-5-
InChIKeyNCQXECZGMJILRY-ALCCZGGFSA-N
XLogP-0.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
CID 14240957
2-[[3-(Triazol-1-yl)propylamino]methyl]prop-2-enoic acid
CID 103262977
(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263473
2-[[2-(Triazol-1-yl)ethylamino]methyl]prop-2-enoic acid
CID 103263502
(E)-2-methyl-3-(triazol-1-yl)prop-2-enoic acid
CID 137951691
(Z)-2-methyl-3-(triazol-1-yl)prop-2-enoic acid
CID 165835014

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid (CID 174741915) is (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid is CN(C)/C=C(/Cn1ccnn1)C(=O)O.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid?
The InChIKey is NCQXECZGMJILRY-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-11(2)5-7(8(13)14)6-12-4-3-9-10-12/h3-5H,6H2,1-2H3,(H,13,14)/b7-5-.
What are the key properties of (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid?
(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 174741915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).