2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine

C10H16N4 — CID 139453871

IUPAC2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine
SMILESC=CC(=C)c1n[nH]c(CCN(C)C)n1
InChIInChI=1S/C10H16N4/c1-5-8(2)10-11-9(12-13-10)6-7-14(3)4/h5H,1-2,6-7H2,3-4H3,(H,11,12,13)
InChIKeyVYFXTPSQYGYOCW-UHFFFAOYSA-N
MW192.27 g/mol
LogP1.11
Rot. Bonds5

About 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine

2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine (PubChem CID 139453871) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine
PubChem CID139453871
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine
SMILESC=CC(=C)c1n[nH]c(CCN(C)C)n1
InChIInChI=1S/C10H16N4/c1-5-8(2)10-11-9(12-13-10)6-7-14(3)4/h5H,1-2,6-7H2,3-4H3,(H,11,12,13)
InChIKeyVYFXTPSQYGYOCW-UHFFFAOYSA-N
XLogP1.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine (CID 139453871) is 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine is C=CC(=C)c1n[nH]c(CCN(C)C)n1.
What is the InChIKey of 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine?
The InChIKey is VYFXTPSQYGYOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-5-8(2)10-11-9(12-13-10)6-7-14(3)4/h5H,1-2,6-7H2,3-4H3,(H,11,12,13).
What are the key properties of 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine?
2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine has a molecular weight of 192.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-buta-1,3-dien-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 139453871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).