3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole

C18H28ClN3 — CID 89013361

IUPAC3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
SMILESC=C/C=C(Cl)\C=C/Cc1nc(C)n(CCC(C)(C)C(C)C)n1
InChIInChI=1S/C18H28ClN3/c1-7-9-16(19)10-8-11-17-20-15(4)22(21-17)13-12-18(5,6)14(2)3/h7-10,14H,1,11-13H2,2-6H3/b10-8-,16-9+
InChIKeyWARWWLABGLEMHO-PWDATKAESA-N
MW321.90 g/mol
LogP5.07
Rot. Bonds8

About 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole

3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole (PubChem CID 89013361) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
PubChem CID89013361
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
SMILESC=C/C=C(Cl)\C=C/Cc1nc(C)n(CCC(C)(C)C(C)C)n1
InChIInChI=1S/C18H28ClN3/c1-7-9-16(19)10-8-11-17-20-15(4)22(21-17)13-12-18(5,6)14(2)3/h7-10,14H,1,11-13H2,2-6H3/b10-8-,16-9+
InChIKeyWARWWLABGLEMHO-PWDATKAESA-N
XLogP5.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole?
The IUPAC name of 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole (CID 89013361) is 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole is C=C/C=C(Cl)\C=C/Cc1nc(C)n(CCC(C)(C)C(C)C)n1.
What is the InChIKey of 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole?
The InChIKey is WARWWLABGLEMHO-PWDATKAESA-N. The full InChI is InChI=1S/C18H28ClN3/c1-7-9-16(19)10-8-11-17-20-15(4)22(21-17)13-12-18(5,6)14(2)3/h7-10,14H,1,11-13H2,2-6H3/b10-8-,16-9+.
What are the key properties of 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole?
3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole has a molecular weight of 321.90 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole is sourced from PubChem (CID 89013361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).