1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile

C10H14N4 — CID 84719604

IUPAC1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile
SMILESCC(C)n1nnc2c1CCC(C#N)C2
InChIInChI=1S/C10H14N4/c1-7(2)14-10-4-3-8(6-11)5-9(10)12-13-14/h7-8H,3-5H2,1-2H3
InChIKeyWOEMGVBOCFHICK-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.49
Rot. Bonds1

About 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile

1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile (PubChem CID 84719604) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile
PubChem CID84719604
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile
SMILESCC(C)n1nnc2c1CCC(C#N)C2
InChIInChI=1S/C10H14N4/c1-7(2)14-10-4-3-8(6-11)5-9(10)12-13-14/h7-8H,3-5H2,1-2H3
InChIKeyWOEMGVBOCFHICK-UHFFFAOYSA-N
XLogP1.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile?
The IUPAC name of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile (CID 84719604) is 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile?
The canonical SMILES for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile is CC(C)n1nnc2c1CCC(C#N)C2.
What is the InChIKey of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile?
The InChIKey is WOEMGVBOCFHICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4/c1-7(2)14-10-4-3-8(6-11)5-9(10)12-13-14/h7-8H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile?
1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile is sourced from PubChem (CID 84719604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).