(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid

C13H13N5O3 — CID 102822114

IUPAC(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(NC(=O)CCn2ccnn2)c1
InChIInChI=1S/C13H13N5O3/c19-12(4-7-18-8-6-15-17-18)16-11-9-10(3-5-14-11)1-2-13(20)21/h1-3,5-6,8-9H,4,7H2,(H,20,21)(H,14,16,19)/b2-1+
InChIKeyRNQJYRWCKPNSHE-OWOJBTEDSA-N
MW287.28 g/mol
LogP0.80
Rot. Bonds6

About (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822114) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
PubChem CID102822114
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(NC(=O)CCn2ccnn2)c1
InChIInChI=1S/C13H13N5O3/c19-12(4-7-18-8-6-15-17-18)16-11-9-10(3-5-14-11)1-2-13(20)21/h1-3,5-6,8-9H,4,7H2,(H,20,21)(H,14,16,19)/b2-1+
InChIKeyRNQJYRWCKPNSHE-OWOJBTEDSA-N
XLogP0.80
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-pyridinyl)-3-(triazol-1-yl)propanamide
CID 102820490
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28790453
5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
N-(3-bromophenyl)-3-(triazol-1-yl)propanamide
CID 43111902
N-(3-iodophenyl)-3-(triazol-1-yl)propanamide
CID 60725374
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid (CID 102822114) is (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccnc(NC(=O)CCn2ccnn2)c1.
What is the InChIKey of (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is RNQJYRWCKPNSHE-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-12(4-7-18-8-6-15-17-18)16-11-9-10(3-5-14-11)1-2-13(20)21/h1-3,5-6,8-9H,4,7H2,(H,20,21)(H,14,16,19)/b2-1+.
What are the key properties of (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).