1-butyl-5-tert-butyltriazole-4-carbonitrile

C11H18N4 — CID 69383379

IUPAC1-butyl-5-tert-butyltriazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C11H18N4/c1-5-6-7-15-10(11(2,3)4)9(8-12)13-14-15/h5-7H2,1-4H3
InChIKeyRSRFJFXHYZLMFN-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.25
Rot. Bonds3

About 1-butyl-5-tert-butyltriazole-4-carbonitrile

1-butyl-5-tert-butyltriazole-4-carbonitrile (PubChem CID 69383379) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-butyl-5-tert-butyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-tert-butyltriazole-4-carbonitrile
PubChem CID69383379
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name1-butyl-5-tert-butyltriazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C11H18N4/c1-5-6-7-15-10(11(2,3)4)9(8-12)13-14-15/h5-7H2,1-4H3
InChIKeyRSRFJFXHYZLMFN-UHFFFAOYSA-N
XLogP2.25
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile
CID 69385879
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
1-butyl-5-propan-2-yltriazole-4-carbonitrile
CID 69383147
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
4,5-ditert-butyl-1-hexyltriazole
CID 69387197
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-tert-butyltriazole-4-carbonitrile?
The IUPAC name of 1-butyl-5-tert-butyltriazole-4-carbonitrile (CID 69383379) is 1-butyl-5-tert-butyltriazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-tert-butyltriazole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-tert-butyltriazole-4-carbonitrile is CCCCn1nnc(C#N)c1C(C)(C)C.
What is the InChIKey of 1-butyl-5-tert-butyltriazole-4-carbonitrile?
The InChIKey is RSRFJFXHYZLMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-5-6-7-15-10(11(2,3)4)9(8-12)13-14-15/h5-7H2,1-4H3.
What are the key properties of 1-butyl-5-tert-butyltriazole-4-carbonitrile?
1-butyl-5-tert-butyltriazole-4-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-tert-butyltriazole-4-carbonitrile is sourced from PubChem (CID 69383379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).