N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide

C17H14ClN5O2S — CID 2997817

IUPACN-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESO=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O2S/c18-12-6-8-13(9-7-12)19-16(25)10-15(24)11-26-17-20-21-22-23(17)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,25)
InChIKeyUDKALAXQAALXOE-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.01
Rot. Bonds7

About N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide

N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 2997817) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
PubChem CID2997817
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC NameN-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESO=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O2S/c18-12-6-8-13(9-7-12)19-16(25)10-15(24)11-26-17-20-21-22-23(17)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,25)
InChIKeyUDKALAXQAALXOE-UHFFFAOYSA-N
XLogP3.01
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide (CID 2997817) is N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide is O=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is UDKALAXQAALXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c18-12-6-8-13(9-7-12)19-16(25)10-15(24)11-26-17-20-21-22-23(17)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,25).
What are the key properties of N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 387.85 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 2997817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).