1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole

C16H15N5O2S — CID 8684651

IUPAC1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
SMILESCc1ccc(-n2nnnc2S[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N5O2S/c1-11-6-8-14(9-7-11)20-16(17-18-19-20)24-12(2)13-4-3-5-15(10-13)21(22)23/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyLQGLCDQDAPIKAL-LBPRGKRZSA-N
MW341.40 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole

1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole (PubChem CID 8684651) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
PubChem CID8684651
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
SMILESCc1ccc(-n2nnnc2S[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N5O2S/c1-11-6-8-14(9-7-11)20-16(17-18-19-20)24-12(2)13-4-3-5-15(10-13)21(22)23/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyLQGLCDQDAPIKAL-LBPRGKRZSA-N
XLogP3.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.73
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-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 8971329
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
1-(3,4-dimethylphenyl)-5-(1-phenylethylsulfanyl)tetrazole
CID 84888464
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
CID 5027055
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole?
The IUPAC name of 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole (CID 8684651) is 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole.
What is the SMILES notation for 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole?
The canonical SMILES for 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole is Cc1ccc(-n2nnnc2S[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole?
The InChIKey is LQGLCDQDAPIKAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-11-6-8-14(9-7-11)20-16(17-18-19-20)24-12(2)13-4-3-5-15(10-13)21(22)23/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole?
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole has a molecular weight of 341.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole is sourced from PubChem (CID 8684651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).