3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile

C14H19N9 — CID 71727726

IUPAC3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCC(C)C2)nc(-n2cncn2)n1
InChIInChI=1S/C14H19N9/c1-10-4-3-5-14(6-10,7-15)22-12-19-11(16-2)20-13(21-12)23-9-17-8-18-23/h8-10H,3-6H2,1-2H3,(H2,16,19,20,21,22)
InChIKeyLIVSQBNDGSGMTK-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.38
Rot. Bonds4

About 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile

3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 71727726) has the molecular formula C14H19N9 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
PubChem CID71727726
Molecular FormulaC14H19N9
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCC(C)C2)nc(-n2cncn2)n1
InChIInChI=1S/C14H19N9/c1-10-4-3-5-14(6-10,7-15)22-12-19-11(16-2)20-13(21-12)23-9-17-8-18-23/h8-10H,3-6H2,1-2H3,(H2,16,19,20,21,22)
InChIKeyLIVSQBNDGSGMTK-UHFFFAOYSA-N
XLogP1.38
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile (CID 71727726) is 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile is CNc1nc(NC2(C#N)CCCC(C)C2)nc(-n2cncn2)n1.
What is the InChIKey of 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is LIVSQBNDGSGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N9/c1-10-4-3-5-14(6-10,7-15)22-12-19-11(16-2)20-13(21-12)23-9-17-8-18-23/h8-10H,3-6H2,1-2H3,(H2,16,19,20,21,22).
What are the key properties of 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 313.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 71727726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).