1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane

C21H43N7 — CID 163862251

IUPAC1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane
SMILESC.C.CC=CCCc1cn(C(C)CC)nn1.CCC(C)n1cc(CNC)nn1
InChIInChI=1S/C11H19N3.C8H16N4.2CH4/c1-4-6-7-8-11-9-14(13-12-11)10(3)5-2;1-4-7(2)12-6-8(5-9-3)10-11-12;;/h4,6,9-10H,5,7-8H2,1-3H3;6-7,9H,4-5H2,1-3H3;2*1H4
InChIKeyPDOPLPJAPLZFHS-UHFFFAOYSA-N
MW393.62 g/mol
LogP5.00
Rot. Bonds9

About 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane

1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane (PubChem CID 163862251) has the molecular formula C21H43N7 and a molecular weight of 393.62 g/mol. Its IUPAC name is 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane.

Molecular Properties

Compound Name1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane
PubChem CID163862251
Molecular FormulaC21H43N7
Molecular Weight393.62 g/mol
Exact Mass393.36
IUPAC Name1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane
SMILESC.C.CC=CCCc1cn(C(C)CC)nn1.CCC(C)n1cc(CNC)nn1
InChIInChI=1S/C11H19N3.C8H16N4.2CH4/c1-4-6-7-8-11-9-14(13-12-11)10(3)5-2;1-4-7(2)12-6-8(5-9-3)10-11-12;;/h4,6,9-10H,5,7-8H2,1-3H3;6-7,9H,4-5H2,1-3H3;2*1H4
InChIKeyPDOPLPJAPLZFHS-UHFFFAOYSA-N
XLogP5.00
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane?
The IUPAC name of 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane (CID 163862251) is 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane.
What is the SMILES notation for 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane?
The canonical SMILES for 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane is C.C.CC=CCCc1cn(C(C)CC)nn1.CCC(C)n1cc(CNC)nn1.
What is the InChIKey of 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane?
The InChIKey is PDOPLPJAPLZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3.C8H16N4.2CH4/c1-4-6-7-8-11-9-14(13-12-11)10(3)5-2;1-4-7(2)12-6-8(5-9-3)10-11-12;;/h4,6,9-10H,5,7-8H2,1-3H3;6-7,9H,4-5H2,1-3H3;2*1H4.
What are the key properties of 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane?
1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane has a molecular weight of 393.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-pent-3-enyltriazole;1-(1-butan-2-yltriazol-4-yl)-N-methylmethanamine;methane is sourced from PubChem (CID 163862251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).