ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole

C12H21N3 — CID 143209033

IUPACethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole
SMILESC=C=CCCCc1nnc(C)n1C.CC
InChIInChI=1S/C10H15N3.C2H6/c1-4-5-6-7-8-10-12-11-9(2)13(10)3;1-2/h5H,1,6-8H2,2-3H3;1-2H3
InChIKeyISLADNXAEBBWHV-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.81
Rot. Bonds4

About ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole

ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole (PubChem CID 143209033) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole
PubChem CID143209033
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole
SMILESC=C=CCCCc1nnc(C)n1C.CC
InChIInChI=1S/C10H15N3.C2H6/c1-4-5-6-7-8-10-12-11-9(2)13(10)3;1-2/h5H,1,6-8H2,2-3H3;1-2H3
InChIKeyISLADNXAEBBWHV-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4,5-dimethyl-1,2,4-triazole
CID 22950941
3-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
2-Pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile
CID 67753983
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
4-Pentyl-5-prop-2-enyl-1,2,4-triazol-3-amine
CID 69237759
3,5-Bis(but-3-enyl)-1-methyl-1,2,4-triazole
CID 70275704
3-Ethyl-4,5-dipentyl-1,2,4-triazole
CID 70574575
3,4-Dimethyl-5-pentyl-1,2,4-triazole
CID 91086402
3-But-3-enyl-4-ethyl-5-methyl-1,2,4-triazole
CID 141179558
3-Butyl-4-ethyl-5-methyl-1,2,4-triazole
CID 141872692
3-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]-4,5-dimethyl-1,2,4-triazole
CID 141879735

Frequently Asked Questions

What is the IUPAC name of ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole (CID 143209033) is ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole is C=C=CCCCc1nnc(C)n1C.CC.
What is the InChIKey of ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole?
The InChIKey is ISLADNXAEBBWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-4-5-6-7-8-10-12-11-9(2)13(10)3;1-2/h5H,1,6-8H2,2-3H3;1-2H3.
What are the key properties of ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole?
ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole has a molecular weight of 207.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 143209033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).