N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide

C40H56N4O2S — CID 3283866

IUPACN-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Sc2nnc(CCCCCCCCC)n2-c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C40H56N4O2S/c1-3-5-7-9-11-12-13-15-17-24-30-41-39(46)35-31-36(33-27-22-23-28-34(33)38(35)45)47-40-43-42-37(29-21-16-14-10-8-6-4-2)44(40)32-25-19-18-20-26-32/h18-20,22-23,25-28,31,45H,3-17,21,24,29-30H2,1-2H3,(H,41,46)
InChIKeyOTVFKFRGHVZGSY-UHFFFAOYSA-N
MW656.98 g/mol
LogP11.22
Rot. Bonds23

About N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide

N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide (PubChem CID 3283866) has the molecular formula C40H56N4O2S and a molecular weight of 656.98 g/mol. Its IUPAC name is N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
PubChem CID3283866
Molecular FormulaC40H56N4O2S
Molecular Weight656.98 g/mol
Exact Mass656.41
IUPAC NameN-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Sc2nnc(CCCCCCCCC)n2-c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C40H56N4O2S/c1-3-5-7-9-11-12-13-15-17-24-30-41-39(46)35-31-36(33-27-22-23-28-34(33)38(35)45)47-40-43-42-37(29-21-16-14-10-8-6-4-2)44(40)32-25-19-18-20-26-32/h18-20,22-23,25-28,31,45H,3-17,21,24,29-30H2,1-2H3,(H,41,46)
InChIKeyOTVFKFRGHVZGSY-UHFFFAOYSA-N
XLogP11.22
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.98
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide?
The IUPAC name of N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide (CID 3283866) is N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide?
The canonical SMILES for N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide is CCCCCCCCCCCCNC(=O)c1cc(Sc2nnc(CCCCCCCCC)n2-c2ccccc2)c2ccccc2c1O.
What is the InChIKey of N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide?
The InChIKey is OTVFKFRGHVZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O2S/c1-3-5-7-9-11-12-13-15-17-24-30-41-39(46)35-31-36(33-27-22-23-28-34(33)38(35)45)47-40-43-42-37(29-21-16-14-10-8-6-4-2)44(40)32-25-19-18-20-26-32/h18-20,22-23,25-28,31,45H,3-17,21,24,29-30H2,1-2H3,(H,41,46).
What are the key properties of N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide?
N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide has a molecular weight of 656.98 g/mol, XLogP of 11.22, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide is sourced from PubChem (CID 3283866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).