2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid

C17H22N4O4 — CID 119346326

IUPAC2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
SMILESCCc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H22N4O4/c1-5-14-16(17(24)20(4)10-15(22)23)18-19-21(14)12-6-8-13(9-7-12)25-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23)
InChIKeyPYALLIYBDDEAPM-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.77
Rot. Bonds7

About 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid

2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid (PubChem CID 119346326) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
PubChem CID119346326
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
SMILESCCc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H22N4O4/c1-5-14-16(17(24)20(4)10-15(22)23)18-19-21(14)12-6-8-13(9-7-12)25-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23)
InChIKeyPYALLIYBDDEAPM-UHFFFAOYSA-N
XLogP1.77
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 120947162
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
N-[2-(4-aminophenyl)ethyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119549755
5-ethyl-N-piperidin-4-yl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119390482
[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542458
N-[2-(aminomethyl)cyclopentyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119605319
N-(1-aminohexan-2-yl)-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119668831
4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 126804137
5-ethyl-N-(3-methylpiperidin-4-yl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120554105
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-phenyltriazole-4-carboxamide
CID 16654298

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid (CID 119346326) is 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid is CCc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid?
The InChIKey is PYALLIYBDDEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-5-14-16(17(24)20(4)10-15(22)23)18-19-21(14)12-6-8-13(9-7-12)25-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23).
What are the key properties of 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid?
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119346326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).