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

C13H15N5O3 — CID 115341020

IUPAC3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
SMILESCn1ncnc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,15,16,17,21)
InChIKeyDEAPOFBBSACUHF-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.48
Rot. Bonds5

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

3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid (PubChem CID 115341020) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
PubChem CID115341020
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
SMILESCn1ncnc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H15N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,15,16,17,21)
InChIKeyDEAPOFBBSACUHF-UHFFFAOYSA-N
XLogP1.48
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 115341018
3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
1-[2-(3-hydroxyphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 75435257
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
CID 122088927
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122089961
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322
3-[3-[(3-morpholin-4-yl-2-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093056
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122091522
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid (CID 115341020) is 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid is Cn1ncnc1NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is DEAPOFBBSACUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-18-12(14-8-15-18)17-13(21)16-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7-8H,5-6H2,1H3,(H,19,20)(H2,14,15,16,17,21).
What are the key properties of 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115341020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).