4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide

C18H17ClN6O3S — CID 26387767

IUPAC4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN6O3S/c1-28-15-8-2-12(3-9-15)10-25-18(22-23-24-25)29-11-16(26)20-21-17(27)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27)
InChIKeyXWJHFWZUUMKZKS-UHFFFAOYSA-N
MW432.89 g/mol
LogP1.94
Rot. Bonds7

About 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide

4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide (PubChem CID 26387767) has the molecular formula C18H17ClN6O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
PubChem CID26387767
Molecular FormulaC18H17ClN6O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN6O3S/c1-28-15-8-2-12(3-9-15)10-25-18(22-23-24-25)29-11-16(26)20-21-17(27)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27)
InChIKeyXWJHFWZUUMKZKS-UHFFFAOYSA-N
XLogP1.94
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-4-methoxybenzohydrazide
CID 864277
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
4-chloro-N'-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 46639713
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
5-chloro-2-methoxy-N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 16539064
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55845969
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide (CID 26387767) is 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide is COc1ccc(Cn2nnnc2SCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is XWJHFWZUUMKZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S/c1-28-15-8-2-12(3-9-15)10-25-18(22-23-24-25)29-11-16(26)20-21-17(27)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,26)(H,21,27).
What are the key properties of 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 432.89 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 26387767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).