1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane

C10H17N3 — CID 145334586

IUPAC1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane
SMILESC=C/C=C\n1nc(C)nc1C.CC
InChIInChI=1S/C8H11N3.C2H6/c1-4-5-6-11-8(3)9-7(2)10-11;1-2/h4-6H,1H2,2-3H3;1-2H3/b6-5-;
InChIKeyWSJLURXUCRHIDM-YSMBQZINSA-N
MW179.27 g/mol
LogP2.58
Rot. Bonds2

About 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane

1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane (PubChem CID 145334586) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane
PubChem CID145334586
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane
SMILESC=C/C=C\n1nc(C)nc1C.CC
InChIInChI=1S/C8H11N3.C2H6/c1-4-5-6-11-8(3)9-7(2)10-11;1-2/h4-6H,1H2,2-3H3;1-2H3/b6-5-;
InChIKeyWSJLURXUCRHIDM-YSMBQZINSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.58
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

1-Ethenyl-3,5-dimethyl-1H-1,2,4-triazole
CID 15696005
2-Methyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68072983
4-But-1-enyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 69991490
1,5-Bis(ethenyl)-3-methyl-1,2,4-triazole
CID 70225297
3,5-Bis(but-3-enyl)-1-methyl-1,2,4-triazole
CID 70275704
5-ethenyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 90201343
5-methyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 90299134
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 118674639
N-[5-methyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 118674821
N,5-dimethyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 118675366
N-(5-methyl-2-prop-1-enyl-1,2,4-triazol-3-yl)methanimine
CID 123617120

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane (CID 145334586) is 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane is C=C/C=C\n1nc(C)nc1C.CC.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane?
The InChIKey is WSJLURXUCRHIDM-YSMBQZINSA-N. The full InChI is InChI=1S/C8H11N3.C2H6/c1-4-5-6-11-8(3)9-7(2)10-11;1-2/h4-6H,1H2,2-3H3;1-2H3/b6-5-;.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane?
1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane has a molecular weight of 179.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,2,4-triazole;ethane is sourced from PubChem (CID 145334586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).