(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid

C14H15N3O2 — CID 146627323

IUPAC(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid
SMILESC/C=C/Cn1nnc2c(C)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H15N3O2/c1-3-4-9-17-12-7-5-11(6-8-13(18)19)10(2)14(12)15-16-17/h3-8H,9H2,1-2H3,(H,18,19)/b4-3+,8-6+
InChIKeyPUROAGXUBRXSFK-PBOULFJWSA-N
MW257.29 g/mol
LogP2.41
Rot. Bonds4

About (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid

(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid (PubChem CID 146627323) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid
PubChem CID146627323
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid
SMILESC/C=C/Cn1nnc2c(C)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H15N3O2/c1-3-4-9-17-12-7-5-11(6-8-13(18)19)10(2)14(12)15-16-17/h3-8H,9H2,1-2H3,(H,18,19)/b4-3+,8-6+
InChIKeyPUROAGXUBRXSFK-PBOULFJWSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(Benzotriazol-1-yl)-3-phenylpropenoic acid
CID 6475346
Methyl 2-(5,6-dimethyl-3-oxidobenzotriazol-3-ium-1-yl)acetate
CID 85939598
1,5,6-Trimethylbenzotriazole
CID 21854908
(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol
CID 96582709
2-[Cyclopentyl-[(1-methylbenzotriazol-5-yl)methyl]amino]acetic acid
CID 138032627
(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
CID 118169771
(E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoic acid
CID 118170090
(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid
CID 118170297
ethyl (E)-3-(4-fluoro-1-methylbenzotriazol-5-yl)prop-2-enoate
CID 118188836
ethyl (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoate
CID 122660630
(E)-3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid
CID 135124245
ethyl (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoate
CID 138592378

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid (CID 146627323) is (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid is C/C=C/Cn1nnc2c(C)c(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid?
The InChIKey is PUROAGXUBRXSFK-PBOULFJWSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-4-9-17-12-7-5-11(6-8-13(18)19)10(2)14(12)15-16-17/h3-8H,9H2,1-2H3,(H,18,19)/b4-3+,8-6+.
What are the key properties of (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid?
(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 146627323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).