chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate

C6H9ClN4O2 — CID 169223972

IUPACchloro 2-amino-3-(1-methyltriazol-4-yl)propanoate
SMILESCn1cc(CC(N)C(=O)OCl)nn1
InChIInChI=1S/C6H9ClN4O2/c1-11-3-4(9-10-11)2-5(8)6(12)13-7/h3,5H,2,8H2,1H3
InChIKeyZFQNRHMKMHVIIF-UHFFFAOYSA-N
MW204.62 g/mol
LogP-0.62
Rot. Bonds3

About chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate

chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate (PubChem CID 169223972) has the molecular formula C6H9ClN4O2 and a molecular weight of 204.62 g/mol. Its IUPAC name is chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate.

Molecular Properties

Compound Namechloro 2-amino-3-(1-methyltriazol-4-yl)propanoate
PubChem CID169223972
Molecular FormulaC6H9ClN4O2
Molecular Weight204.62 g/mol
Exact Mass204.04
IUPAC Namechloro 2-amino-3-(1-methyltriazol-4-yl)propanoate
SMILESCn1cc(CC(N)C(=O)OCl)nn1
InChIInChI=1S/C6H9ClN4O2/c1-11-3-4(9-10-11)2-5(8)6(12)13-7/h3,5H,2,8H2,1H3
InChIKeyZFQNRHMKMHVIIF-UHFFFAOYSA-N
XLogP-0.62
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107055170
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
1-[(2-methylpropan-2-yl)oxy]-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107063713
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
1-(4-methoxyphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107048287
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999

Frequently Asked Questions

What is the IUPAC name of chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate?
The IUPAC name of chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate (CID 169223972) is chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate.
What is the SMILES notation for chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate?
The canonical SMILES for chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate is Cn1cc(CC(N)C(=O)OCl)nn1.
What is the InChIKey of chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate?
The InChIKey is ZFQNRHMKMHVIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O2/c1-11-3-4(9-10-11)2-5(8)6(12)13-7/h3,5H,2,8H2,1H3.
What are the key properties of chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate?
chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate has a molecular weight of 204.62 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate is sourced from PubChem (CID 169223972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).