6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile

C8H15N5 — CID 24975012

IUPAC6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile
SMILESCCCCN1CN=C(N)N(C#N)C1
InChIInChI=1S/C8H15N5/c1-2-3-4-12-6-11-8(10)13(5-9)7-12/h2-4,6-7H2,1H3,(H2,10,11)
InChIKeyGMQQWRPQIPSFRN-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.11
Rot. Bonds3

About 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile

6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile (PubChem CID 24975012) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile.

Molecular Properties

Compound Name6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile
PubChem CID24975012
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile
SMILESCCCCN1CN=C(N)N(C#N)C1
InChIInChI=1S/C8H15N5/c1-2-3-4-12-6-11-8(10)13(5-9)7-12/h2-4,6-7H2,1H3,(H2,10,11)
InChIKeyGMQQWRPQIPSFRN-UHFFFAOYSA-N
XLogP0.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile?
The IUPAC name of 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile (CID 24975012) is 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile.
What is the SMILES notation for 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile?
The canonical SMILES for 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile is CCCCN1CN=C(N)N(C#N)C1.
What is the InChIKey of 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile?
The InChIKey is GMQQWRPQIPSFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-2-3-4-12-6-11-8(10)13(5-9)7-12/h2-4,6-7H2,1H3,(H2,10,11).
What are the key properties of 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile?
6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile has a molecular weight of 181.24 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-butyl-2,4-dihydro-1,3,5-triazine-1-carbonitrile is sourced from PubChem (CID 24975012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).