2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide

C23H27N5O3S — CID 46653562

IUPAC2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C23H27N5O3S/c1-14-7-5-9-18(13-14)21-25-27-23(32)28(21)12-11-20(29)24-26-22(30)17(4)31-19-10-6-8-15(2)16(19)3/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)(H,26,30)(H,27,32)
InChIKeyPNBBOJMESKKIQB-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.54
Rot. Bonds7

About 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide

2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide (PubChem CID 46653562) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide
PubChem CID46653562
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C23H27N5O3S/c1-14-7-5-9-18(13-14)21-25-27-23(32)28(21)12-11-20(29)24-26-22(30)17(4)31-19-10-6-8-15(2)16(19)3/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)(H,26,30)(H,27,32)
InChIKeyPNBBOJMESKKIQB-UHFFFAOYSA-N
XLogP3.54
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide (CID 46653562) is 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)C(C)Oc2cccc(C)c2C)c1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide?
The InChIKey is PNBBOJMESKKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-14-7-5-9-18(13-14)21-25-27-23(32)28(21)12-11-20(29)24-26-22(30)17(4)31-19-10-6-8-15(2)16(19)3/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)(H,26,30)(H,27,32).
What are the key properties of 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide?
2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide has a molecular weight of 453.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]propanehydrazide is sourced from PubChem (CID 46653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).