4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile

C16H12N8 — CID 22905782

IUPAC4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCn1nnc2ccc(N(c3ccc(C#N)cc3)n3cnnc3)cc21
InChIInChI=1S/C16H12N8/c1-22-16-8-14(6-7-15(16)20-21-22)24(23-10-18-19-11-23)13-4-2-12(9-17)3-5-13/h2-8,10-11H,1H3
InChIKeyVFIHNSNSFPEGHP-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.03
Rot. Bonds3

About 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 22905782) has the molecular formula C16H12N8 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID22905782
Molecular FormulaC16H12N8
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCn1nnc2ccc(N(c3ccc(C#N)cc3)n3cnnc3)cc21
InChIInChI=1S/C16H12N8/c1-22-16-8-14(6-7-15(16)20-21-22)24(23-10-18-19-11-23)13-4-2-12(9-17)3-5-13/h2-8,10-11H,1H3
InChIKeyVFIHNSNSFPEGHP-UHFFFAOYSA-N
XLogP2.03
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US20240025892, Example 43
CID 163648564
1-(1-Methyl-3-phenylpyrazol-5-yl)benzimidazole
CID 4549368
1-Ethyl-2-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carbonitrile
CID 22379878
3-Fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
CID 118235322
4-[2,1,3-Benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10591561
5-[[N-(4-cyanophenyl)-N-(1H-1,2,4-triazol-1-yl)-amino]methyl]benzofurazan
CID 10710564
N-[(4-nitrophenyl)methyl]-N-(1,2,4-triazol-4-yl)-2,1,3-benzoxadiazol-5-amine
CID 10854414
1-Methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]benzotriazole
CID 14990852
4-[(3-Methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
CID 19981453
4-[[Imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile
CID 22718702
2-Methyl-5-[[N-(4-nitrophenyl)-N-(4H-1,2,4-triazol-4-yl)amino]methyl]-2H-benzotriazole
CID 22905773
1-Methyl-6-[[N-(4-nitrophenyl)-N-(4H-1,2,4-triazol-4-yl)amino]methyl]-1H-benzotriazole
CID 22905776

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 22905782) is 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile is Cn1nnc2ccc(N(c3ccc(C#N)cc3)n3cnnc3)cc21.
What is the InChIKey of 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is VFIHNSNSFPEGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8/c1-22-16-8-14(6-7-15(16)20-21-22)24(23-10-18-19-11-23)13-4-2-12(9-17)3-5-13/h2-8,10-11H,1H3.
What are the key properties of 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 316.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbenzotriazol-5-yl)-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 22905782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).