2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile

C13H16N4 — CID 71088120

IUPAC2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1c(C#N)cn2[nH]c(C3CCCCC3)nc12
InChIInChI=1S/C13H16N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h8,10H,2-6H2,1H3,(H,15,16)
InChIKeyZFUDBRIRPVHNCE-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.89
Rot. Bonds1

About 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile

2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (PubChem CID 71088120) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.

Molecular Properties

Compound Name2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
PubChem CID71088120
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
SMILESCc1c(C#N)cn2[nH]c(C3CCCCC3)nc12
InChIInChI=1S/C13H16N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h8,10H,2-6H2,1H3,(H,15,16)
InChIKeyZFUDBRIRPVHNCE-UHFFFAOYSA-N
XLogP2.89
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 21200986
CID 21200986
CID 21200990
CID 21200990
CID 22976819
CID 22976819
CID 58310194
CID 58310194
CID 68328868
CID 68328868
CID 71088121
CID 71088121
CID 145850046
CID 145850046
CID 163486463
CID 163486463

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The IUPAC name of 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile (CID 71088120) is 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile.
What is the SMILES notation for 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The canonical SMILES for 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is Cc1c(C#N)cn2[nH]c(C3CCCCC3)nc12.
What is the InChIKey of 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
The InChIKey is ZFUDBRIRPVHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9-11(7-14)8-17-13(9)15-12(16-17)10-5-3-2-4-6-10/h8,10H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile?
2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile is sourced from PubChem (CID 71088120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).