N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide

C22H25N5O3S — CID 27623493

IUPACN'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-14(2)13-30-18-9-7-16(8-10-18)21(29)25-23-19(28)12-27-20(24-26-22(27)31)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyWUCRFQMFAOHNPS-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.41
Rot. Bonds7

About N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide

N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide (PubChem CID 27623493) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
PubChem CID27623493
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C22H25N5O3S/c1-14(2)13-30-18-9-7-16(8-10-18)21(29)25-23-19(28)12-27-20(24-26-22(27)31)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,23,28)(H,25,29)(H,26,31)
InChIKeyWUCRFQMFAOHNPS-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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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Related Compounds

N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242
3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
CID 24553530
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
4-butoxy-3-methoxy-N'-[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]benzohydrazide
CID 25442692
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46588498
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide?
The IUPAC name of N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide (CID 27623493) is N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide.
What is the SMILES notation for N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide?
The canonical SMILES for N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide?
The InChIKey is WUCRFQMFAOHNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14(2)13-30-18-9-7-16(8-10-18)21(29)25-23-19(28)12-27-20(24-26-22(27)31)17-6-4-5-15(3)11-17/h4-11,14H,12-13H2,1-3H3,(H,23,28)(H,25,29)(H,26,31).
What are the key properties of N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide?
N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide has a molecular weight of 439.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-(2-methylpropoxy)benzohydrazide is sourced from PubChem (CID 27623493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).