N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine

C8H12N4 — CID 123450996

IUPACN-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine
SMILESC=C/C(=C\C)c1nc(NC)n[nH]1
InChIInChI=1S/C8H12N4/c1-4-6(5-2)7-10-8(9-3)12-11-7/h4-5H,1H2,2-3H3,(H2,9,10,11,12)/b6-5+
InChIKeyUSWVTAYWCMCWDL-AATRIKPKSA-N
MW164.21 g/mol
LogP1.44
Rot. Bonds3

About N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine

N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 123450996) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine
PubChem CID123450996
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC NameN-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine
SMILESC=C/C(=C\C)c1nc(NC)n[nH]1
InChIInChI=1S/C8H12N4/c1-4-6(5-2)7-10-8(9-3)12-11-7/h4-5H,1H2,2-3H3,(H2,9,10,11,12)/b6-5+
InChIKeyUSWVTAYWCMCWDL-AATRIKPKSA-N
XLogP1.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
N,N-dimethyl-5-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-3-amine
CID 123330850
5-but-1-en-2-yl-1H-1,2,4-triazol-3-amine
CID 123436016
5-but-2-en-2-yl-1H-1,2,4-triazol-3-amine
CID 123608994
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
CID 123727216
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442
3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole
CID 129101622
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
CID 129196346
5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
CID 130342945
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1H-1,2,4-triazole
CID 132126164
N-[(1Z,3E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)penta-1,3-dienyl]methanimine
CID 132126166
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
CID 137468650

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine (CID 123450996) is N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine is C=C/C(=C\C)c1nc(NC)n[nH]1.
What is the InChIKey of N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is USWVTAYWCMCWDL-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12N4/c1-4-6(5-2)7-10-8(9-3)12-11-7/h4-5H,1H2,2-3H3,(H2,9,10,11,12)/b6-5+.
What are the key properties of N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine?
N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 164.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 123450996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).