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

C22H25N5O3S — CID 24539242

IUPACN'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-14(2)30-18-9-7-16(8-10-18)21(29)25-23-19(28)11-12-27-20(24-26-22(27)31)17-6-4-5-15(3)13-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyUINNWCTXGQIWCC-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.55
Rot. Bonds7

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

N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide (PubChem CID 24539242) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
PubChem CID24539242
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-14(2)30-18-9-7-16(8-10-18)21(29)25-23-19(28)11-12-27-20(24-26-22(27)31)17-6-4-5-15(3)13-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyUINNWCTXGQIWCC-UHFFFAOYSA-N
XLogP3.55
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.55
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 N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide?
The IUPAC name of N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide (CID 24539242) is N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide.
What is the SMILES notation for N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide?
The canonical SMILES for N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide?
The InChIKey is UINNWCTXGQIWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14(2)30-18-9-7-16(8-10-18)21(29)25-23-19(28)11-12-27-20(24-26-22(27)31)17-6-4-5-15(3)13-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)(H,25,29)(H,26,31).
What are the key properties of N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide?
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide has a molecular weight of 439.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide is sourced from PubChem (CID 24539242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).