3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C20H33N3OS — CID 137252836

IUPAC3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20-21-19(24)22-23-20/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H2,21,22,23,24)/b7-6-,10-9-,13-12-
InChIKeyDTVLUWBUMRRWJZ-QNEBEIHSSA-N
MW363.57 g/mol
LogP5.78
Rot. Bonds15

About 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137252836) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137252836
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20-21-19(24)22-23-20/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H2,21,22,23,24)/b7-6-,10-9-,13-12-
InChIKeyDTVLUWBUMRRWJZ-QNEBEIHSSA-N
XLogP5.78
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(5E,8E)-tetradeca-5,8-diene
CID 13430684
heptadeca-5,8,11-triene
CID 54101473
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea
CID 66556451
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137178356
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
pentadeca-6,9-dien-1-ol
CID 548865

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137252836) is 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CCCCC/C=C\C/C=C\C/C=C\CCCCCSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is DTVLUWBUMRRWJZ-QNEBEIHSSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20-21-19(24)22-23-20/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H2,21,22,23,24)/b7-6-,10-9-,13-12-.
What are the key properties of 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 363.57 g/mol, XLogP of 5.78, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]sulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).