methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate

C11H12N4O2 — CID 103204118

IUPACmethyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
SMILESCOC(=O)CCNc1nnc2ccccc2n1
InChIInChI=1S/C11H12N4O2/c1-17-10(16)6-7-12-11-13-8-4-2-3-5-9(8)14-15-11/h2-5H,6-7H2,1H3,(H,12,13,15)
InChIKeyKXZGTWJBDCWRRL-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.00
Rot. Bonds4

About methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate

methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate (PubChem CID 103204118) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
PubChem CID103204118
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
SMILESCOC(=O)CCNc1nnc2ccccc2n1
InChIInChI=1S/C11H12N4O2/c1-17-10(16)6-7-12-11-13-8-4-2-3-5-9(8)14-15-11/h2-5H,6-7H2,1H3,(H,12,13,15)
InChIKeyKXZGTWJBDCWRRL-UHFFFAOYSA-N
XLogP1.00
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,2,4-benzotriazin-3-ylamino)-N,N-dimethylpropanamide
CID 103204116
N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
methyl 3-[[2-(methylamino)quinazolin-4-yl]amino]propanoate
CID 80797515
methyl 3-(quinolin-2-ylamino)propanoate
CID 60632060
methyl 3-[[2-(ethylamino)quinazolin-4-yl]amino]propanoate
CID 80798366
N-[2-(2-methoxyphenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 106261896
4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
CID 103203861
methyl 3-(cinnolin-4-ylamino)propanoate
CID 63588842
N-(2-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204553
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
CID 103203967
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate?
The IUPAC name of methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate (CID 103204118) is methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate.
What is the SMILES notation for methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate?
The canonical SMILES for methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate is COC(=O)CCNc1nnc2ccccc2n1.
What is the InChIKey of methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate?
The InChIKey is KXZGTWJBDCWRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-10(16)6-7-12-11-13-8-4-2-3-5-9(8)14-15-11/h2-5H,6-7H2,1H3,(H,12,13,15).
What are the key properties of methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate?
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate has a molecular weight of 232.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate is sourced from PubChem (CID 103204118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).