1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile

C11H12N4 — CID 86744430

IUPAC1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(c1ncn[nH]1)C1(C#N)C=CC=CC1
InChIInChI=1S/C11H12N4/c1-9(10-13-8-14-15-10)11(7-12)5-3-2-4-6-11/h2-5,8-9H,6H2,1H3,(H,13,14,15)
InChIKeyFWEOPJUXJPZVEG-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.93
Rot. Bonds2

About 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile

1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 86744430) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID86744430
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(c1ncn[nH]1)C1(C#N)C=CC=CC1
InChIInChI=1S/C11H12N4/c1-9(10-13-8-14-15-10)11(7-12)5-3-2-4-6-11/h2-5,8-9H,6H2,1H3,(H,13,14,15)
InChIKeyFWEOPJUXJPZVEG-UHFFFAOYSA-N
XLogP1.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 150494432
5-cyclohexa-2,4-dien-1-yl-1H-1,2,4-triazole
CID 69763244
1-(1,2,4-Triazolylmethyl)benzonitrile
CID 86744431
5-cyclohex-3-en-1-yl-1H-1,2,4-triazole
CID 91374929
5-cyclohex-2-en-1-yl-1H-1,2,4-triazole
CID 91378833
5-cyclohept-4-en-1-yl-1H-1,2,4-triazole
CID 142256716

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile (CID 86744430) is 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile is CC(c1ncn[nH]1)C1(C#N)C=CC=CC1.
What is the InChIKey of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is FWEOPJUXJPZVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c1-9(10-13-8-14-15-10)11(7-12)5-3-2-4-6-11/h2-5,8-9H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 200.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 86744430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).