2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid

C16H16Cl2N4O3 — CID 120698552

IUPAC2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2(c3ccc(Cl)c(Cl)c3)CCC2)nn1
InChIInChI=1S/C16H16Cl2N4O3/c17-12-3-2-10(6-13(12)18)16(4-1-5-16)15(25)19-7-11-8-22(21-20-11)9-14(23)24/h2-3,6,8H,1,4-5,7,9H2,(H,19,25)(H,23,24)
InChIKeyDJWCMAKOCKZVMK-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698552) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698552
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Name2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2(c3ccc(Cl)c(Cl)c3)CCC2)nn1
InChIInChI=1S/C16H16Cl2N4O3/c17-12-3-2-10(6-13(12)18)16(4-1-5-16)15(25)19-7-11-8-22(21-20-11)9-14(23)24/h2-3,6,8H,1,4-5,7,9H2,(H,19,25)(H,23,24)
InChIKeyDJWCMAKOCKZVMK-UHFFFAOYSA-N
XLogP2.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[(1-phenylcyclobutanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698595
2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334
2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698173
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
1-(3,4-dichlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]cyclobutane-1-carboxamide
CID 111779691
2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698552) is 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2(c3ccc(Cl)c(Cl)c3)CCC2)nn1.
What is the InChIKey of 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is DJWCMAKOCKZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c17-12-3-2-10(6-13(12)18)16(4-1-5-16)15(25)19-7-11-8-22(21-20-11)9-14(23)24/h2-3,6,8H,1,4-5,7,9H2,(H,19,25)(H,23,24).
What are the key properties of 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 383.24 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).