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

C11H17N3 — CID 144540135

IUPACethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=Cc1ncnn1/C=C\C(=C)C.CC
InChIInChI=1S/C9H11N3.C2H6/c1-4-9-10-7-11-12(9)6-5-8(2)3;1-2/h4-7H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyDLGRKMWSCDQYPR-YSMBQZINSA-N
MW191.28 g/mol
LogP2.99
Rot. Bonds3

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

ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 144540135) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID144540135
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Nameethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=Cc1ncnn1/C=C\C(=C)C.CC
InChIInChI=1S/C9H11N3.C2H6/c1-4-9-10-7-11-12(9)6-5-8(2)3;1-2/h4-7H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyDLGRKMWSCDQYPR-YSMBQZINSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.99
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

7-Fluoro-7-methyl-[1,2,4]triazolo[1,5-a]azepine
CID 130428247
3-Methyl-1-(2-methylprop-1-enyl)-1,2,4-triazole
CID 58503812
CID 59806670
CID 59806670
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136
5-ethenyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 90201343
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
4-Buta-1,3-dienyl-3-methyl-1,2,4-triazole
CID 123802732
1-Buta-1,3-dienyl-5-methyl-1,2,4-triazole
CID 123844108
3-Hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
CID 123904378
3-Buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
CID 123928389
1-(2-Ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
CID 123994001

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole (CID 144540135) is ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole is C=Cc1ncnn1/C=C\C(=C)C.CC.
What is the InChIKey of ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is DLGRKMWSCDQYPR-YSMBQZINSA-N. The full InChI is InChI=1S/C9H11N3.C2H6/c1-4-9-10-7-11-12(9)6-5-8(2)3;1-2/h4-7H,1-2H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethenyl-1-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 144540135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).