5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

C20H18N4S — CID 155549985

IUPAC5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCSc1ccc(/C=C2/C(C)=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C20H18N4S/c1-13-18(11-14-7-9-15(25-2)10-8-14)16-5-3-4-6-17(16)19(13)12-20-21-23-24-22-20/h3-11H,12H2,1-2H3,(H,21,22,23,24)/b18-11-
InChIKeyNTBPPARQOOINAV-WQRHYEAKSA-N
MW346.46 g/mol
LogP4.49
Rot. Bonds4

About 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (PubChem CID 155549985) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
PubChem CID155549985
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCSc1ccc(/C=C2/C(C)=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C20H18N4S/c1-13-18(11-14-7-9-15(25-2)10-8-14)16-5-3-4-6-17(16)19(13)12-20-21-23-24-22-20/h3-11H,12H2,1-2H3,(H,21,22,23,24)/b18-11-
InChIKeyNTBPPARQOOINAV-WQRHYEAKSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (CID 155549985) is 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is CSc1ccc(/C=C2/C(C)=C(Cc3nn[nH]n3)c3ccccc32)cc1.
What is the InChIKey of 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The InChIKey is NTBPPARQOOINAV-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-18(11-14-7-9-15(25-2)10-8-14)16-5-3-4-6-17(16)19(13)12-20-21-23-24-22-20/h3-11H,12H2,1-2H3,(H,21,22,23,24)/b18-11-.
What are the key properties of 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole has a molecular weight of 346.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3Z)-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 155549985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).