4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile

C15H16N4S — CID 43293010

IUPAC4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2ccccc2)CC1Sc1ncn[nH]1
InChIInChI=1S/C15H16N4S/c16-9-13-7-6-12(11-4-2-1-3-5-11)8-14(13)20-15-17-10-18-19-15/h1-5,10,12-14H,6-8H2,(H,17,18,19)
InChIKeyNBOCWXPODYKEJF-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.37
Rot. Bonds3

About 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile

4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 43293010) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID43293010
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2ccccc2)CC1Sc1ncn[nH]1
InChIInChI=1S/C15H16N4S/c16-9-13-7-6-12(11-4-2-1-3-5-11)8-14(13)20-15-17-10-18-19-15/h1-5,10,12-14H,6-8H2,(H,17,18,19)
InChIKeyNBOCWXPODYKEJF-UHFFFAOYSA-N
XLogP3.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile (CID 43293010) is 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile is N#CC1CCC(c2ccccc2)CC1Sc1ncn[nH]1.
What is the InChIKey of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is NBOCWXPODYKEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c16-9-13-7-6-12(11-4-2-1-3-5-11)8-14(13)20-15-17-10-18-19-15/h1-5,10,12-14H,6-8H2,(H,17,18,19).
What are the key properties of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43293010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).