3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine

C12H24N4 — CID 62720337

IUPAC3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine
SMILESCCCc1nc(CCCNC(C)C)n(C)n1
InChIInChI=1S/C12H24N4/c1-5-7-11-14-12(16(4)15-11)8-6-9-13-10(2)3/h10,13H,5-9H2,1-4H3
InChIKeySSEXTCGWWSVMQE-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.70
Rot. Bonds7

About 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine

3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine (PubChem CID 62720337) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine
PubChem CID62720337
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine
SMILESCCCc1nc(CCCNC(C)C)n(C)n1
InChIInChI=1S/C12H24N4/c1-5-7-11-14-12(16(4)15-11)8-6-9-13-10(2)3/h10,13H,5-9H2,1-4H3
InChIKeySSEXTCGWWSVMQE-UHFFFAOYSA-N
XLogP1.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine (CID 62720337) is 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine is CCCc1nc(CCCNC(C)C)n(C)n1.
What is the InChIKey of 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine?
The InChIKey is SSEXTCGWWSVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-5-7-11-14-12(16(4)15-11)8-6-9-13-10(2)3/h10,13H,5-9H2,1-4H3.
What are the key properties of 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine?
3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine has a molecular weight of 224.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62720337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).