2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid

C16H18F2N4O4 — CID 119205070

IUPAC2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H18F2N4O4/c1-3-8-21(9-13(23)24)15(25)14-10(2)22(20-19-14)11-4-6-12(7-5-11)26-16(17)18/h4-7,16H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyNRJZWIDLZDLVJF-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.11
Rot. Bonds8

About 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid (PubChem CID 119205070) has the molecular formula C16H18F2N4O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
PubChem CID119205070
Molecular FormulaC16H18F2N4O4
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC Name2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C16H18F2N4O4/c1-3-8-21(9-13(23)24)15(25)14-10(2)22(20-19-14)11-4-6-12(7-5-11)26-16(17)18/h4-7,16H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyNRJZWIDLZDLVJF-UHFFFAOYSA-N
XLogP2.11
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.11
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
2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205061
N-(1-aminopropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide
CID 119584203
1-[4-(difluoromethoxy)phenyl]-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16654306
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119532288
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride
CID 119655867
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid (CID 119205070) is 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The InChIKey is NRJZWIDLZDLVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O4/c1-3-8-21(9-13(23)24)15(25)14-10(2)22(20-19-14)11-4-6-12(7-5-11)26-16(17)18/h4-7,16H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid has a molecular weight of 368.34 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid is sourced from PubChem (CID 119205070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).