(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid

C13H13N5O3 — CID 115341018

IUPAC(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCn1ncnc1NC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-8H,1H3,(H,19,20)(H2,14,15,16,17,21)/b6-5+
InChIKeyLWAPEXWSJOUNTJ-AATRIKPKSA-N
MW287.28 g/mol
LogP1.56
Rot. Bonds4

About (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid (PubChem CID 115341018) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
PubChem CID115341018
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
SMILESCn1ncnc1NC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-8H,1H3,(H,19,20)(H2,14,15,16,17,21)/b6-5+
InChIKeyLWAPEXWSJOUNTJ-AATRIKPKSA-N
XLogP1.56
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 99836088
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid (CID 115341018) is (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid is Cn1ncnc1NC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
The InChIKey is LWAPEXWSJOUNTJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-8H,1H3,(H,19,20)(H2,14,15,16,17,21)/b6-5+.
What are the key properties of (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115341018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).