5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine

C12H20N4 — CID 137468650

IUPAC5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESC/C=C\C=C(/C)c1nc(NCCC)nn1C
InChIInChI=1S/C12H20N4/c1-5-7-8-10(3)11-14-12(13-9-6-2)15-16(11)4/h5,7-8H,6,9H2,1-4H3,(H,13,15)/b7-5-,10-8+
InChIKeyRTCWWTHYTYDSQG-SUTBWYPISA-N
MW220.32 g/mol
LogP2.62
Rot. Bonds5

About 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine

5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 137468650) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID137468650
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESC/C=C\C=C(/C)c1nc(NCCC)nn1C
InChIInChI=1S/C12H20N4/c1-5-7-8-10(3)11-14-12(13-9-6-2)15-16(11)4/h5,7-8H,6,9H2,1-4H3,(H,13,15)/b7-5-,10-8+
InChIKeyRTCWWTHYTYDSQG-SUTBWYPISA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine (CID 137468650) is 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine is C/C=C\C=C(/C)c1nc(NCCC)nn1C.
What is the InChIKey of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is RTCWWTHYTYDSQG-SUTBWYPISA-N. The full InChI is InChI=1S/C12H20N4/c1-5-7-8-10(3)11-14-12(13-9-6-2)15-16(11)4/h5,7-8H,6,9H2,1-4H3,(H,13,15)/b7-5-,10-8+.
What are the key properties of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 220.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 137468650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).