3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile

C10H9N5 — CID 55263306

IUPAC3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2n[nH]c(CN)n2)c1
InChIInChI=1S/C10H9N5/c11-5-7-2-1-3-8(4-7)10-13-9(6-12)14-15-10/h1-4H,6,12H2,(H,13,14,15)
InChIKeySYWJQFGNVURVRF-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.80
Rot. Bonds2

About 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile

3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 55263306) has the molecular formula C10H9N5 and a molecular weight of 199.22 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID55263306
Molecular FormulaC10H9N5
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2n[nH]c(CN)n2)c1
InChIInChI=1S/C10H9N5/c11-5-7-2-1-3-8(4-7)10-13-9(6-12)14-15-10/h1-4H,6,12H2,(H,13,14,15)
InChIKeySYWJQFGNVURVRF-UHFFFAOYSA-N
XLogP0.80
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
(3-quinolin-6-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 63097229
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
CID 156506824
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]methanamine
CID 114325427

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 55263306) is 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile is N#Cc1cccc(-c2n[nH]c(CN)n2)c1.
What is the InChIKey of 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is SYWJQFGNVURVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5/c11-5-7-2-1-3-8(4-7)10-13-9(6-12)14-15-10/h1-4H,6,12H2,(H,13,14,15).
What are the key properties of 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 199.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 55263306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).