4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

C12H21N9 — CID 2842215

IUPAC4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIInChI=1S/C12H21N9/c1-5-9(4)16-11-17-10(15-8(2)3)18-12(19-11)20-21-6-13-14-7-21/h6-9H,5H2,1-4H3,(H3,15,16,17,18,19,20)
InChIKeyPCEIKLQJDMJQGA-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.37
Rot. Bonds7

About 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 2842215) has the molecular formula C12H21N9 and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID2842215
Molecular FormulaC12H21N9
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Name4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIInChI=1S/C12H21N9/c1-5-9(4)16-11-17-10(15-8(2)3)18-12(19-11)20-21-6-13-14-7-21/h6-9H,5H2,1-4H3,(H3,15,16,17,18,19,20)
InChIKeyPCEIKLQJDMJQGA-UHFFFAOYSA-N
XLogP1.37
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 2842215) is 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is CCC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1.
What is the InChIKey of 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PCEIKLQJDMJQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N9/c1-5-9(4)16-11-17-10(15-8(2)3)18-12(19-11)20-21-6-13-14-7-21/h6-9H,5H2,1-4H3,(H3,15,16,17,18,19,20).
What are the key properties of 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 291.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-6-N-propan-2-yl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 2842215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).