2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid

C15H16F2N4O4 — CID 120699004

IUPAC2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(C(=O)NCc2cn(CC(=O)O)nn2)cc(C)c1OC(F)F
InChIInChI=1S/C15H16F2N4O4/c1-8-3-10(4-9(2)13(8)25-15(16)17)14(24)18-5-11-6-21(20-19-11)7-12(22)23/h3-4,6,15H,5,7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyBUJKIZRVBLEFKB-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120699004) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120699004
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(C(=O)NCc2cn(CC(=O)O)nn2)cc(C)c1OC(F)F
InChIInChI=1S/C15H16F2N4O4/c1-8-3-10(4-9(2)13(8)25-15(16)17)14(24)18-5-11-6-21(20-19-11)7-12(22)23/h3-4,6,15H,5,7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyBUJKIZRVBLEFKB-UHFFFAOYSA-N
XLogP1.51
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
2-[4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457604
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120699004) is 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid is Cc1cc(C(=O)NCc2cn(CC(=O)O)nn2)cc(C)c1OC(F)F.
What is the InChIKey of 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BUJKIZRVBLEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c1-8-3-10(4-9(2)13(8)25-15(16)17)14(24)18-5-11-6-21(20-19-11)7-12(22)23/h3-4,6,15H,5,7H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 354.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120699004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).