4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile

C12H12N4 — CID 112717908

IUPAC4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile
SMILESCC(Cc1cn[nH]n1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4/c1-9(6-12-8-14-16-15-12)11-4-2-10(7-13)3-5-11/h2-5,8-9H,6H2,1H3,(H,14,15,16)
InChIKeyDDUKFKXCZHKKPW-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.02
Rot. Bonds3

About 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile

4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile (PubChem CID 112717908) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile
PubChem CID112717908
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile
SMILESCC(Cc1cn[nH]n1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4/c1-9(6-12-8-14-16-15-12)11-4-2-10(7-13)3-5-11/h2-5,8-9H,6H2,1H3,(H,14,15,16)
InChIKeyDDUKFKXCZHKKPW-UHFFFAOYSA-N
XLogP2.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
CID 112717906
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
CID 138574721
4-(5-oxopentan-2-yl)benzonitrile
CID 15818332
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
CID 83927493
4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
CID 116996793

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile (CID 112717908) is 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile is CC(Cc1cn[nH]n1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile?
The InChIKey is DDUKFKXCZHKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9(6-12-8-14-16-15-12)11-4-2-10(7-13)3-5-11/h2-5,8-9H,6H2,1H3,(H,14,15,16).
What are the key properties of 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile?
4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 112717908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).