2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid

C15H18N4O3 — CID 119204799

IUPAC2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cn(-c2cccc(C)c2)nn1
InChIInChI=1S/C15H18N4O3/c1-3-7-18(10-14(20)21)15(22)13-9-19(17-16-13)12-6-4-5-11(2)8-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,21)
InChIKeyFHQZCGYYJKYEOC-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.51
Rot. Bonds6

About 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid

2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid (PubChem CID 119204799) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid
PubChem CID119204799
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cn(-c2cccc(C)c2)nn1
InChIInChI=1S/C15H18N4O3/c1-3-7-18(10-14(20)21)15(22)13-9-19(17-16-13)12-6-4-5-11(2)8-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,21)
InChIKeyFHQZCGYYJKYEOC-UHFFFAOYSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]-propylamino]acetic acid
CID 119204742
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681
1-(3-methylphenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119531389
2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79263792
ethyl 2-[methyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 98708325
methyl 2-[cyclopentyl-[1-(3-methylphenyl)triazole-4-carbonyl]amino]acetate
CID 122144863
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900
N-benzyl-1-(3,4-dimethylphenyl)-N-ethyltriazole-4-carboxamide
CID 30850404
2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-propylamino]acetic acid
CID 79316931
N-[2-(methylamino)propyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 120831934
2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
CID 129469806
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid (CID 119204799) is 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cn(-c2cccc(C)c2)nn1.
What is the InChIKey of 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid?
The InChIKey is FHQZCGYYJKYEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-7-18(10-14(20)21)15(22)13-9-19(17-16-13)12-6-4-5-11(2)8-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid?
2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylphenyl)triazole-4-carbonyl]-propylamino]acetic acid is sourced from PubChem (CID 119204799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).