1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole

C11H11N5O2S — CID 2059476

IUPAC1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole
SMILESCn1nnnc1SC/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N5O2S/c1-15-11(12-13-14-15)19-8-2-3-9-4-6-10(7-5-9)16(17)18/h2-7H,8H2,1H3/b3-2+
InChIKeyLRBYLQHHFWQXNZ-NSCUHMNNSA-N
MW277.31 g/mol
LogP1.92
Rot. Bonds5

About 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole

1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole (PubChem CID 2059476) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole
PubChem CID2059476
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole
SMILESCn1nnnc1SC/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N5O2S/c1-15-11(12-13-14-15)19-8-2-3-9-4-6-10(7-5-9)16(17)18/h2-7H,8H2,1H3/b3-2+
InChIKeyLRBYLQHHFWQXNZ-NSCUHMNNSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The IUPAC name of 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole (CID 2059476) is 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole.
What is the SMILES notation for 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The canonical SMILES for 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole is Cn1nnnc1SC/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
The InChIKey is LRBYLQHHFWQXNZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-15-11(12-13-14-15)19-8-2-3-9-4-6-10(7-5-9)16(17)18/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole?
1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole has a molecular weight of 277.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyltetrazole is sourced from PubChem (CID 2059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).