2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile

C12H13N5 — CID 82206639

IUPAC2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
SMILESCc1cccc(-c2c(CN)nnn2CC#N)c1
InChIInChI=1S/C12H13N5/c1-9-3-2-4-10(7-9)12-11(8-14)15-16-17(12)6-5-13/h2-4,7H,6,8,14H2,1H3
InChIKeyBFNDFIJFUORAJM-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile

2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile (PubChem CID 82206639) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
PubChem CID82206639
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
SMILESCc1cccc(-c2c(CN)nnn2CC#N)c1
InChIInChI=1S/C12H13N5/c1-9-3-2-4-10(7-9)12-11(8-14)15-16-17(12)6-5-13/h2-4,7H,6,8,14H2,1H3
InChIKeyBFNDFIJFUORAJM-UHFFFAOYSA-N
XLogP1.24
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
2-[4-(aminomethyl)-5-(2-methylpropyl)triazol-1-yl]acetonitrile
CID 82206632
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036
[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 94944816
[1-(2,4-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82198604
[5-(3-fluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207879
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile (CID 82206639) is 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile is Cc1cccc(-c2c(CN)nnn2CC#N)c1.
What is the InChIKey of 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile?
The InChIKey is BFNDFIJFUORAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-9-3-2-4-10(7-9)12-11(8-14)15-16-17(12)6-5-13/h2-4,7H,6,8,14H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile?
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).