propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate

C15H20N4O2 — CID 82208970

IUPACpropan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CCCc2ccccc2)c1N
InChIInChI=1S/C15H20N4O2/c1-11(2)21-15(20)13-14(16)19(18-17-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10,16H2,1-2H3
InChIKeyLIWJRJBOWGZMCB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.06
Rot. Bonds6

About propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate (PubChem CID 82208970) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
PubChem CID82208970
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namepropan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CCCc2ccccc2)c1N
InChIInChI=1S/C15H20N4O2/c1-11(2)21-15(20)13-14(16)19(18-17-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10,16H2,1-2H3
InChIKeyLIWJRJBOWGZMCB-UHFFFAOYSA-N
XLogP2.06
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
CID 94942798
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
5-methyl-1-(4-phenylbutyl)triazol-4-amine
CID 114335029
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
propan-2-yl 5-amino-1-(2-propoxyphenyl)triazole-4-carboxylate
CID 82199508
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate (CID 82208970) is propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate is CC(C)OC(=O)c1nnn(CCCc2ccccc2)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate?
The InChIKey is LIWJRJBOWGZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(2)21-15(20)13-14(16)19(18-17-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10,16H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 82208970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).