1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole

C20H15N5O2S — CID 5275120

IUPAC1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole
SMILESO=[N+]([O-])c1ccccc1/C=C/CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-12-4-2-8-16(18)10-6-14-28-20-21-22-23-24(20)19-13-5-9-15-7-1-3-11-17(15)19/h1-13H,14H2/b10-6+
InChIKeyHGETYLSVHOAHMM-UXBLZVDNSA-N
MW389.44 g/mol
LogP4.53
Rot. Bonds6

About 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole

1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole (PubChem CID 5275120) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole
PubChem CID5275120
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole
SMILESO=[N+]([O-])c1ccccc1/C=C/CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H15N5O2S/c26-25(27)18-12-4-2-8-16(18)10-6-14-28-20-21-22-23-24(20)19-13-5-9-15-7-1-3-11-17(15)19/h1-13H,14H2/b10-6+
InChIKeyHGETYLSVHOAHMM-UXBLZVDNSA-N
XLogP4.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.53
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

2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
1H-Tetrazole, 5-[[(3,5-dinitrophenyl)methyl]thio]-1-phenyl-
CID 3086137
ethyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1260000
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-phenyl-tetrazole
CID 15272328
5-methanesulfonyl-1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazole
CID 687203
methyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1249414
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 90683169
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole
CID 90683170
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683172

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The IUPAC name of 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole (CID 5275120) is 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole.
What is the SMILES notation for 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The canonical SMILES for 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole is O=[N+]([O-])c1ccccc1/C=C/CSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The InChIKey is HGETYLSVHOAHMM-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H15N5O2S/c26-25(27)18-12-4-2-8-16(18)10-6-14-28-20-21-22-23-24(20)19-13-5-9-15-7-1-3-11-17(15)19/h1-13H,14H2/b10-6+.
What are the key properties of 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole has a molecular weight of 389.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole is sourced from PubChem (CID 5275120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).