N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide

C23H27N5O3S — CID 55370125

IUPACN'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C23H27N5O3S/c1-2-3-4-5-14-31-20-12-10-19(11-13-20)22(30)27-26-21(29)18-8-6-17(7-9-18)15-32-23-24-16-25-28-23/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)(H,24,25,28)
InChIKeyHHYQWQAGRKVZNM-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.13
Rot. Bonds11

About N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide

N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide (PubChem CID 55370125) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound NameN'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide
PubChem CID55370125
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C23H27N5O3S/c1-2-3-4-5-14-31-20-12-10-19(11-13-20)22(30)27-26-21(29)18-8-6-17(7-9-18)15-32-23-24-16-25-28-23/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)(H,24,25,28)
InChIKeyHHYQWQAGRKVZNM-UHFFFAOYSA-N
XLogP4.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
4-butoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 7376074
N'-[4-(2-ethoxyethoxy)benzoyl]-4-hexoxybenzohydrazide
CID 17112816
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581

Frequently Asked Questions

What is the IUPAC name of N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide?
The IUPAC name of N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide (CID 55370125) is N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide?
The canonical SMILES for N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide is CCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide?
The InChIKey is HHYQWQAGRKVZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-2-3-4-5-14-31-20-12-10-19(11-13-20)22(30)27-26-21(29)18-8-6-17(7-9-18)15-32-23-24-16-25-28-23/h6-13,16H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)(H,24,25,28).
What are the key properties of N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide?
N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide has a molecular weight of 453.57 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 55370125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).