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

C14H14F2N4O4 — CID 119172030

IUPAC2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
SMILESCc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O4/c1-8-12(13(23)19(2)7-11(21)22)17-18-20(8)9-3-5-10(6-4-9)24-14(15)16/h3-6,14H,7H2,1-2H3,(H,21,22)
InChIKeyWTYMDMSVNNOUDJ-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.33
Rot. Bonds6

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

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid (PubChem CID 119172030) has the molecular formula C14H14F2N4O4 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
PubChem CID119172030
Molecular FormulaC14H14F2N4O4
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
SMILESCc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O4/c1-8-12(13(23)19(2)7-11(21)22)17-18-20(8)9-3-5-10(6-4-9)24-14(15)16/h3-6,14H,7H2,1-2H3,(H,21,22)
InChIKeyWTYMDMSVNNOUDJ-UHFFFAOYSA-N
XLogP1.33
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205070
1-[4-(difluoromethoxy)phenyl]-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16654306
N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride
CID 119655867
N-(1-aminopropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide
CID 119584203
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326
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
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119532288
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
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]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid (CID 119172030) is 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid is Cc1c(C(=O)N(C)CC(=O)O)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid?
The InChIKey is WTYMDMSVNNOUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O4/c1-8-12(13(23)19(2)7-11(21)22)17-18-20(8)9-3-5-10(6-4-9)24-14(15)16/h3-6,14H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid?
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid has a molecular weight of 340.29 g/mol, XLogP of 1.33, 6 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]-methylamino]acetic acid is sourced from PubChem (CID 119172030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).