2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid

C6H12N4O2 — CID 130458232

IUPAC2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid
SMILESCN1C=C(CC(N)C(=O)O)NN1
InChIInChI=1S/C6H12N4O2/c1-10-3-4(8-9-10)2-5(7)6(11)12/h3,5,8-9H,2,7H2,1H3,(H,11,12)
InChIKeyYCFQZTYUFKTNOF-UHFFFAOYSA-N
MW172.19 g/mol
LogP-1.42
Rot. Bonds3

About 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid

2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid (PubChem CID 130458232) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid
PubChem CID130458232
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Name2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid
SMILESCN1C=C(CC(N)C(=O)O)NN1
InChIInChI=1S/C6H12N4O2/c1-10-3-4(8-9-10)2-5(7)6(11)12/h3,5,8-9H,2,7H2,1H3,(H,11,12)
InChIKeyYCFQZTYUFKTNOF-UHFFFAOYSA-N
XLogP-1.42
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid (CID 130458232) is 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid is CN1C=C(CC(N)C(=O)O)NN1.
What is the InChIKey of 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid?
The InChIKey is YCFQZTYUFKTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-10-3-4(8-9-10)2-5(7)6(11)12/h3,5,8-9H,2,7H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid?
2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid has a molecular weight of 172.19 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methyl-1,2-dihydrotriazol-5-yl)propanoic acid is sourced from PubChem (CID 130458232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).