methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate

C17H16N4O2 — CID 94939721

IUPACmethyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(CN)c2-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-17(22)13-7-9-14(10-8-13)21-16(15(11-18)19-20-21)12-5-3-2-4-6-12/h2-10H,11,18H2,1H3
InChIKeyHBHZGYPPCXLWFQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.18
Rot. Bonds4

About methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate

methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate (PubChem CID 94939721) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
PubChem CID94939721
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namemethyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(CN)c2-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-17(22)13-7-9-14(10-8-13)21-16(15(11-18)19-20-21)12-5-3-2-4-6-12/h2-10H,11,18H2,1H3
InChIKeyHBHZGYPPCXLWFQ-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
2-[4-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]phenyl]acetic acid
CID 94935955
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
[1-(4-ethylphenyl)-5-pyridin-3-yltriazol-4-yl]methanamine
CID 82198469
propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
CID 82195645
5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940392
[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)triazol-4-yl]methanamine
CID 94938003
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929
[1-(4-chlorophenyl)-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 94940134
3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
CID 94937823
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate (CID 94939721) is methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnc(CN)c2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate?
The InChIKey is HBHZGYPPCXLWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-17(22)13-7-9-14(10-8-13)21-16(15(11-18)19-20-21)12-5-3-2-4-6-12/h2-10H,11,18H2,1H3.
What are the key properties of methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate?
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate is sourced from PubChem (CID 94939721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).