2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile

C13H15N5O — CID 82206661

IUPAC2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
SMILESCOc1ccc(Cc2c(CN)nnn2CC#N)cc1
InChIInChI=1S/C13H15N5O/c1-19-11-4-2-10(3-5-11)8-13-12(9-15)16-17-18(13)7-6-14/h2-5H,7-9,15H2,1H3
InChIKeyVBZJJCLXEJBNAO-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.86
Rot. Bonds5

About 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile

2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile (PubChem CID 82206661) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
PubChem CID82206661
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
SMILESCOc1ccc(Cc2c(CN)nnn2CC#N)cc1
InChIInChI=1S/C13H15N5O/c1-19-11-4-2-10(3-5-11)8-13-12(9-15)16-17-18(13)7-6-14/h2-5H,7-9,15H2,1H3
InChIKeyVBZJJCLXEJBNAO-UHFFFAOYSA-N
XLogP0.86
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile (CID 82206661) is 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile is COc1ccc(Cc2c(CN)nnn2CC#N)cc1.
What is the InChIKey of 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile?
The InChIKey is VBZJJCLXEJBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-19-11-4-2-10(3-5-11)8-13-12(9-15)16-17-18(13)7-6-14/h2-5H,7-9,15H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile?
2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile has a molecular weight of 257.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).