N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide

C18H22N6O3S — CID 1452367

IUPACN'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide
SMILESCC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H22N6O3S/c1-12(25)14-8-5-9-15(10-14)24-18(21-22-23-24)28-11-16(26)19-20-17(27)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11H2,1H3,(H,19,26)(H,20,27)
InChIKeyRKIXYSXAONYZQL-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.68
Rot. Bonds6

About N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide

N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide (PubChem CID 1452367) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide
PubChem CID1452367
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC NameN'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide
SMILESCC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H22N6O3S/c1-12(25)14-8-5-9-15(10-14)24-18(21-22-23-24)28-11-16(26)19-20-17(27)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11H2,1H3,(H,19,26)(H,20,27)
InChIKeyRKIXYSXAONYZQL-UHFFFAOYSA-N
XLogP1.68
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.68
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

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
N'-benzoyl-3-(1H-tetraazol-1-yl)benzohydrazide
CID 866071
1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 649899
2-cyano-N-[4-[[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]carbamoyl]phenyl]acetamide
CID 4856320
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
N'-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695514
(1-phenyltetrazol-5-yl) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6375161
2-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 2424415

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide (CID 1452367) is N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide is CC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C2CCCCC2)c1.
What is the InChIKey of N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide?
The InChIKey is RKIXYSXAONYZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12(25)14-8-5-9-15(10-14)24-18(21-22-23-24)28-11-16(26)19-20-17(27)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11H2,1H3,(H,19,26)(H,20,27).
What are the key properties of N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide?
N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide has a molecular weight of 402.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 1452367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).