3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C21H22N4S — CID 143627755

IUPAC3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(N)/C=C(C)\C(=C/CC)c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C21H22N4S/c1-4-8-17(14(2)13-15(3)22)20-23-24-21(26)25(20)19-12-7-10-16-9-5-6-11-18(16)19/h5-13H,3-4,22H2,1-2H3,(H,24,26)/b14-13-,17-8+
InChIKeyLRNJGALPIMTJBL-WNWIYMBOSA-N
MW362.50 g/mol
LogP5.30
Rot. Bonds5

About 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 143627755) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID143627755
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(N)/C=C(C)\C(=C/CC)c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C21H22N4S/c1-4-8-17(14(2)13-15(3)22)20-23-24-21(26)25(20)19-12-7-10-16-9-5-6-11-18(16)19/h5-13H,3-4,22H2,1-2H3,(H,24,26)/b14-13-,17-8+
InChIKeyLRNJGALPIMTJBL-WNWIYMBOSA-N
XLogP5.30
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 143627755) is 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is C=C(N)/C=C(C)\C(=C/CC)c1n[nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LRNJGALPIMTJBL-WNWIYMBOSA-N. The full InChI is InChI=1S/C21H22N4S/c1-4-8-17(14(2)13-15(3)22)20-23-24-21(26)25(20)19-12-7-10-16-9-5-6-11-18(16)19/h5-13H,3-4,22H2,1-2H3,(H,24,26)/b14-13-,17-8+.
What are the key properties of 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 362.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-7-amino-5-methylocta-3,5,7-trien-4-yl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143627755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).