1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

C10H15N3 — CID 171660593

IUPAC1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\c1ncnn1C)C(C)C
InChIInChI=1S/C10H15N3/c1-5-9(8(2)3)6-10-11-7-12-13(10)4/h5-8H,1H2,2-4H3/b9-6+
InChIKeyOMAWBFHQDFJBFD-RMKNXTFCSA-N
MW177.25 g/mol
LogP2.04
Rot. Bonds3

About 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 171660593) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID171660593
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\c1ncnn1C)C(C)C
InChIInChI=1S/C10H15N3/c1-5-9(8(2)3)6-10-11-7-12-13(10)4/h5-8H,1H2,2-4H3/b9-6+
InChIKeyOMAWBFHQDFJBFD-RMKNXTFCSA-N
XLogP2.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89912468
5-Cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole
CID 141273137
6-Fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 150035683
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
CID 59806670
CID 59806670
CID 59806673
CID 59806673
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
5H-[1,2,4]triazolo[1,5-c][3]benzazepine
CID 88439719
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
1-(Cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
CID 89218488
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
3-(6-Ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
CID 123513251

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (CID 171660593) is 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is C=C/C(=C\c1ncnn1C)C(C)C.
What is the InChIKey of 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is OMAWBFHQDFJBFD-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-9(8(2)3)6-10-11-7-12-13(10)4/h5-8H,1H2,2-4H3/b9-6+.
What are the key properties of 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 177.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 171660593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).