[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate

C23H26N6O5S — CID 53388934

IUPAC[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate
SMILESCC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H26N6O5S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-25-27-23(35)28(21)19-10-8-18(9-11-19)22(31)26-24-20(30)13-34-29(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,24,30)(H,26,31)(H,27,35)
InChIKeyKBVFSTXGLIYLOB-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.25
Rot. Bonds9

About [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate

[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate (PubChem CID 53388934) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate
PubChem CID53388934
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate
SMILESCC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H26N6O5S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-25-27-23(35)28(21)19-10-8-18(9-11-19)22(31)26-24-20(30)13-34-29(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,24,30)(H,26,31)(H,27,35)
InChIKeyKBVFSTXGLIYLOB-UHFFFAOYSA-N
XLogP3.25
TPSA144.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate?
The IUPAC name of [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate (CID 53388934) is [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate.
What is the SMILES notation for [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate?
The canonical SMILES for [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate is CC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate?
The InChIKey is KBVFSTXGLIYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-25-27-23(35)28(21)19-10-8-18(9-11-19)22(31)26-24-20(30)13-34-29(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,24,30)(H,26,31)(H,27,35).
What are the key properties of [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate?
[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate has a molecular weight of 498.57 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate is sourced from PubChem (CID 53388934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).