4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile

C16H12N8 — CID 19981453

IUPAC4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
SMILESCn1nnc2ccc(C(c3ccc(C#N)cc3)n3ncnn3)cc21
InChIInChI=1S/C16H12N8/c1-23-15-8-13(6-7-14(15)20-22-23)16(24-19-10-18-21-24)12-4-2-11(9-17)3-5-12/h2-8,10,16H,1H3
InChIKeyKRMBNWGUNVQUQS-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.46
Rot. Bonds3

About 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile

4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile (PubChem CID 19981453) has the molecular formula C16H12N8 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
PubChem CID19981453
Molecular FormulaC16H12N8
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
SMILESCn1nnc2ccc(C(c3ccc(C#N)cc3)n3ncnn3)cc21
InChIInChI=1S/C16H12N8/c1-23-15-8-13(6-7-14(15)20-22-23)16(24-19-10-18-21-24)12-4-2-11(9-17)3-5-12/h2-8,10,16H,1H3
InChIKeyKRMBNWGUNVQUQS-UHFFFAOYSA-N
XLogP1.46
TPSA98.10 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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile (CID 19981453) is 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile is Cn1nnc2ccc(C(c3ccc(C#N)cc3)n3ncnn3)cc21.
What is the InChIKey of 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile?
The InChIKey is KRMBNWGUNVQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8/c1-23-15-8-13(6-7-14(15)20-22-23)16(24-19-10-18-21-24)12-4-2-11(9-17)3-5-12/h2-8,10,16H,1H3.
What are the key properties of 4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile?
4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile has a molecular weight of 316.33 g/mol, XLogP of 1.46, 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)-(tetrazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 19981453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).