4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile

C9H12N4 — CID 171051813

IUPAC4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile
SMILESCc1nc(C#N)nc(C(C)(C)C)n1
InChIInChI=1S/C9H12N4/c1-6-11-7(5-10)13-8(12-6)9(2,3)4/h1-4H3
InChIKeyBMARPHIKDPQRFN-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.35
Rot. Bonds

About 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile

4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile (PubChem CID 171051813) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile
PubChem CID171051813
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile
SMILESCc1nc(C#N)nc(C(C)(C)C)n1
InChIInChI=1S/C9H12N4/c1-6-11-7(5-10)13-8(12-6)9(2,3)4/h1-4H3
InChIKeyBMARPHIKDPQRFN-UHFFFAOYSA-N
XLogP1.35
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile (CID 171051813) is 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile is Cc1nc(C#N)nc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile?
The InChIKey is BMARPHIKDPQRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-6-11-7(5-10)13-8(12-6)9(2,3)4/h1-4H3.
What are the key properties of 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile?
4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methyl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 171051813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).