methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate

C11H13N5O2 — CID 60631997

IUPACmethyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5O2/c1-18-10(17)7-8-12-11-13-14-15-16(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13,15)
InChIKeyGJLHMOFMCPZAFK-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.64
Rot. Bonds5

About methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate

methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate (PubChem CID 60631997) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
PubChem CID60631997
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Namemethyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5O2/c1-18-10(17)7-8-12-11-13-14-15-16(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13,15)
InChIKeyGJLHMOFMCPZAFK-UHFFFAOYSA-N
XLogP0.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-1-N-(1-phenyltetrazol-5-yl)butane-1,3-diamine
CID 106244044
N'-(1-phenyltetrazol-5-yl)propane-1,3-diamine
CID 24707793
1-methyl-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]pyrrole-2-carboxamide
CID 78896414
N-[2-(2-methylphenyl)ethyl]-1-phenyltetrazol-5-amine
CID 9250575
3-methoxy-2-[(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 81077703
N-(2-methylsulfonylphenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 133412491
2-[[(1-phenyltetrazol-5-yl)amino]methyl]pentanoic acid
CID 65224474
N-[3-(2-methylpropoxy)propyl]-1-phenyltetrazol-5-amine
CID 103604297
6-[2-[(1-phenyltetrazol-5-yl)amino]ethylamino]pyrazine-2-carboxamide
CID 133412546
N-(3-methoxy-4-nitrophenyl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 133412433
trans-(1S,2S)-2-phenyl-N-[2-[(1-phenyltetrazol-5-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 95568786
2-methoxy-6-[[(1-phenyltetrazol-5-yl)amino]methyl]phenol
CID 133448175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate?
The IUPAC name of methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate (CID 60631997) is methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate is COC(=O)CCNc1nnnn1-c1ccccc1.
What is the InChIKey of methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate?
The InChIKey is GJLHMOFMCPZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-18-10(17)7-8-12-11-13-14-15-16(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13,15).
What are the key properties of methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate?
methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate has a molecular weight of 247.26 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-phenyltetrazol-5-yl)amino]propanoate is sourced from PubChem (CID 60631997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).