1-heptyl-5-methyltriazole-4-carbonitrile

C11H18N4 — CID 82207993

IUPAC1-heptyl-5-methyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1C
InChIInChI=1S/C11H18N4/c1-3-4-5-6-7-8-15-10(2)11(9-12)13-14-15/h3-8H2,1-2H3
InChIKeySTPFWWQZNPZTTF-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.43
Rot. Bonds6

About 1-heptyl-5-methyltriazole-4-carbonitrile

1-heptyl-5-methyltriazole-4-carbonitrile (PubChem CID 82207993) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-heptyl-5-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-heptyl-5-methyltriazole-4-carbonitrile
PubChem CID82207993
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name1-heptyl-5-methyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1C
InChIInChI=1S/C11H18N4/c1-3-4-5-6-7-8-15-10(2)11(9-12)13-14-15/h3-8H2,1-2H3
InChIKeySTPFWWQZNPZTTF-UHFFFAOYSA-N
XLogP2.43
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
1-butyl-5-propan-2-yltriazole-4-carbonitrile
CID 69383147
1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-methyltriazole-4-carbonitrile?
The IUPAC name of 1-heptyl-5-methyltriazole-4-carbonitrile (CID 82207993) is 1-heptyl-5-methyltriazole-4-carbonitrile.
What is the SMILES notation for 1-heptyl-5-methyltriazole-4-carbonitrile?
The canonical SMILES for 1-heptyl-5-methyltriazole-4-carbonitrile is CCCCCCCn1nnc(C#N)c1C.
What is the InChIKey of 1-heptyl-5-methyltriazole-4-carbonitrile?
The InChIKey is STPFWWQZNPZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-3-4-5-6-7-8-15-10(2)11(9-12)13-14-15/h3-8H2,1-2H3.
What are the key properties of 1-heptyl-5-methyltriazole-4-carbonitrile?
1-heptyl-5-methyltriazole-4-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-methyltriazole-4-carbonitrile is sourced from PubChem (CID 82207993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).