1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

C16H15N5O3S — CID 27091817

IUPAC1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc(Cn2nnnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N5O3S/c1-24-15-8-4-12(5-9-15)10-20-16(17-18-19-20)25-11-13-2-6-14(7-3-13)21(22)23/h2-9H,10-11H2,1H3
InChIKeyZRYUFEULCCOZRW-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.93
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 27091817) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID27091817
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc(Cn2nnnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N5O3S/c1-24-15-8-4-12(5-9-15)10-20-16(17-18-19-20)25-11-13-2-6-14(7-3-13)21(22)23/h2-9H,10-11H2,1H3
InChIKeyZRYUFEULCCOZRW-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
CID 56803433
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (CID 27091817) is 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole is COc1ccc(Cn2nnnc2SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is ZRYUFEULCCOZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-24-15-8-4-12(5-9-15)10-20-16(17-18-19-20)25-11-13-2-6-14(7-3-13)21(22)23/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 357.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 27091817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).