2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C11H14N6O3S — CID 115458611

IUPAC2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCc1ncc(CNC(=O)NCc2cn(CC(=O)O)nn2)s1
InChIInChI=1S/C11H14N6O3S/c1-7-12-3-9(21-7)4-14-11(20)13-2-8-5-17(16-15-8)6-10(18)19/h3,5H,2,4,6H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyDTOFDUMKNRLIGB-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.13
Rot. Bonds6

About 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458611) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458611
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCc1ncc(CNC(=O)NCc2cn(CC(=O)O)nn2)s1
InChIInChI=1S/C11H14N6O3S/c1-7-12-3-9(21-7)4-14-11(20)13-2-8-5-17(16-15-8)6-10(18)19/h3,5H,2,4,6H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyDTOFDUMKNRLIGB-UHFFFAOYSA-N
XLogP0.13
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457604
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
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
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458715
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458718
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458611) is 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is Cc1ncc(CNC(=O)NCc2cn(CC(=O)O)nn2)s1.
What is the InChIKey of 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is DTOFDUMKNRLIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S/c1-7-12-3-9(21-7)4-14-11(20)13-2-8-5-17(16-15-8)6-10(18)19/h3,5H,2,4,6H2,1H3,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 310.34 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).