5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine

C20H28N4S — CID 170148087

IUPAC5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine
SMILESCCCCCCCCC1=CCC(c2ccc(-c3n[nH]nc3N)s2)C=C1
InChIInChI=1S/C20H28N4S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(25-17)19-20(21)23-24-22-19/h9-11,13-14,16H,2-8,12H2,1H3,(H3,21,22,23,24)
InChIKeyKVCBVQGJHVKXJW-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.84
Rot. Bonds9

About 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine

5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine (PubChem CID 170148087) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine
PubChem CID170148087
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine
SMILESCCCCCCCCC1=CCC(c2ccc(-c3n[nH]nc3N)s2)C=C1
InChIInChI=1S/C20H28N4S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(25-17)19-20(21)23-24-22-19/h9-11,13-14,16H,2-8,12H2,1H3,(H3,21,22,23,24)
InChIKeyKVCBVQGJHVKXJW-UHFFFAOYSA-N
XLogP5.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine?
The IUPAC name of 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine (CID 170148087) is 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine?
The canonical SMILES for 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine is CCCCCCCCC1=CCC(c2ccc(-c3n[nH]nc3N)s2)C=C1.
What is the InChIKey of 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine?
The InChIKey is KVCBVQGJHVKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-14-18(25-17)19-20(21)23-24-22-19/h9-11,13-14,16H,2-8,12H2,1H3,(H3,21,22,23,24).
What are the key properties of 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine?
5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine has a molecular weight of 356.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-octylcyclohexa-2,4-dien-1-yl)thiophen-2-yl]-2H-triazol-4-amine is sourced from PubChem (CID 170148087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).