1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole

C13H15N5O2S — CID 27093992

IUPAC1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cccc(CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-7-3-4-10(8-12)9-21-13-14-15-16-17(13)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9H2
InChIKeyXIROUNGNSDJEGC-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.99
Rot. Bonds5

About 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole

1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 27093992) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID27093992
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cccc(CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-7-3-4-10(8-12)9-21-13-14-15-16-17(13)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9H2
InChIKeyXIROUNGNSDJEGC-UHFFFAOYSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908959
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 46663645

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole (CID 27093992) is 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cccc(CSc2nnnn2C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is XIROUNGNSDJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-18(20)12-7-3-4-10(8-12)9-21-13-14-15-16-17(13)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9H2.
What are the key properties of 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole?
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 305.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 27093992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).