4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile

C10H9N5 — CID 61176623

IUPAC4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-n1cnc(N)n1
InChIInChI=1S/C10H9N5/c1-7-4-8(5-11)2-3-9(7)15-6-13-10(12)14-15/h2-4,6H,1H3,(H2,12,14)
InChIKeySJPZSFMPQBLBEY-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.03
Rot. Bonds1

About 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile

4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile (PubChem CID 61176623) has the molecular formula C10H9N5 and a molecular weight of 199.22 g/mol. Its IUPAC name is 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
PubChem CID61176623
Molecular FormulaC10H9N5
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-n1cnc(N)n1
InChIInChI=1S/C10H9N5/c1-7-4-8(5-11)2-3-9(7)15-6-13-10(12)14-15/h2-4,6H,1H3,(H2,12,14)
InChIKeySJPZSFMPQBLBEY-UHFFFAOYSA-N
XLogP1.03
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 166607590
3-methyl-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60929175
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
4-amino-3-methylbenzonitrile
CID 7010316
4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114582875
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
CID 162368223
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
3-amino-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60874595
3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
CID 62104310
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 61235396

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile (CID 61176623) is 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1-n1cnc(N)n1.
What is the InChIKey of 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile?
The InChIKey is SJPZSFMPQBLBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5/c1-7-4-8(5-11)2-3-9(7)15-6-13-10(12)14-15/h2-4,6H,1H3,(H2,12,14).
What are the key properties of 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile?
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile has a molecular weight of 199.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 61176623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).