2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C12H19N5O3S — CID 115458793

IUPAC2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC1(CNC(=O)NCc2cn(CC(=O)O)nn2)CCCS1
InChIInChI=1S/C12H19N5O3S/c1-12(3-2-4-21-12)8-14-11(20)13-5-9-6-17(16-15-9)7-10(18)19/h6H,2-5,7-8H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyYCRWGHFBPIOVNN-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.45
Rot. Bonds6

About 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458793) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458793
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC1(CNC(=O)NCc2cn(CC(=O)O)nn2)CCCS1
InChIInChI=1S/C12H19N5O3S/c1-12(3-2-4-21-12)8-14-11(20)13-5-9-6-17(16-15-9)7-10(18)19/h6H,2-5,7-8H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyYCRWGHFBPIOVNN-UHFFFAOYSA-N
XLogP0.45
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106216398
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458793) is 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is CC1(CNC(=O)NCc2cn(CC(=O)O)nn2)CCCS1.
What is the InChIKey of 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is YCRWGHFBPIOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-12(3-2-4-21-12)8-14-11(20)13-5-9-6-17(16-15-9)7-10(18)19/h6H,2-5,7-8H2,1H3,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).