N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide

C21H38N4O — CID 118528256

IUPACN-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
SMILESCCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1
InChIInChI=1S/C21H38N4O/c1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20/h6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25)/b8-6-
InChIKeyWIVDDESERADGMT-VURMDHGXSA-N
MW362.56 g/mol
LogP5.11
Rot. Bonds17

About N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide

N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide (PubChem CID 118528256) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide.

Molecular Properties

Compound NameN-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
PubChem CID118528256
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC NameN-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
SMILESCCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1
InChIInChI=1S/C21H38N4O/c1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20/h6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25)/b8-6-
InChIKeyWIVDDESERADGMT-VURMDHGXSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The IUPAC name of N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide (CID 118528256) is N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide.
What is the SMILES notation for N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The canonical SMILES for N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide is CCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.
What is the InChIKey of N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The InChIKey is WIVDDESERADGMT-VURMDHGXSA-N. The full InChI is InChI=1S/C21H38N4O/c1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20/h6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25)/b8-6-.
What are the key properties of N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide has a molecular weight of 362.56 g/mol, XLogP of 5.11, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide is sourced from PubChem (CID 118528256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).