2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C12H20N6O3 — CID 115458576

IUPAC2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCCNC2CC2)nn1
InChIInChI=1S/C12H20N6O3/c19-11(20)8-18-7-10(16-17-18)6-15-12(21)14-5-1-4-13-9-2-3-9/h7,9,13H,1-6,8H2,(H,19,20)(H2,14,15,21)
InChIKeyNDVDOHIPSFJDID-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.70
Rot. Bonds9

About 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458576) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458576
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCCNC2CC2)nn1
InChIInChI=1S/C12H20N6O3/c19-11(20)8-18-7-10(16-17-18)6-15-12(21)14-5-1-4-13-9-2-3-9/h7,9,13H,1-6,8H2,(H,19,20)(H2,14,15,21)
InChIKeyNDVDOHIPSFJDID-UHFFFAOYSA-N
XLogP-0.70
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458715
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458743
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458718
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793
2-[4-[(2-bicyclo[2.2.1]heptanylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458744
2-[4-[[(5-oxopyrrolidin-3-yl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106191620

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458576) is 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NCCCNC2CC2)nn1.
What is the InChIKey of 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is NDVDOHIPSFJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c19-11(20)8-18-7-10(16-17-18)6-15-12(21)14-5-1-4-13-9-2-3-9/h7,9,13H,1-6,8H2,(H,19,20)(H2,14,15,21).
What are the key properties of 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).