N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide

C15H17N7O4S — CID 46663645

IUPACN'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
SMILESO=C(CSc1nnnn1C1CCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N7O4S/c23-13(9-27-15-18-19-20-21(15)11-3-1-2-4-11)16-17-14(24)10-5-7-12(8-6-10)22(25)26/h5-8,11H,1-4,9H2,(H,16,23)(H,17,24)
InChIKeyGYCNYSBKGUEIOU-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.25
Rot. Bonds6

About N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide

N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide (PubChem CID 46663645) has the molecular formula C15H17N7O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
PubChem CID46663645
Molecular FormulaC15H17N7O4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC NameN'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
SMILESO=C(CSc1nnnn1C1CCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N7O4S/c23-13(9-27-15-18-19-20-21(15)11-3-1-2-4-11)16-17-14(24)10-5-7-12(8-6-10)22(25)26/h5-8,11H,1-4,9H2,(H,16,23)(H,17,24)
InChIKeyGYCNYSBKGUEIOU-UHFFFAOYSA-N
XLogP1.25
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 27047554
N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 3878755
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
N-cyclopentyl-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 1383738
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
N'-(3-cyclopentylpropanoyl)-4-nitrobenzohydrazide
CID 5418025
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-phenylmethoxyacetamide
CID 32581346
methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
CID 27094020
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide (CID 46663645) is N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide is O=C(CSc1nnnn1C1CCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The InChIKey is GYCNYSBKGUEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O4S/c23-13(9-27-15-18-19-20-21(15)11-3-1-2-4-11)16-17-14(24)10-5-7-12(8-6-10)22(25)26/h5-8,11H,1-4,9H2,(H,16,23)(H,17,24).
What are the key properties of N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide has a molecular weight of 391.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 46663645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).